Metabolite 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

Name

4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

7S395EDO61

CAS number

Not Available

Weight

Average: 207.2291
Monoisotopic: 207.100776675

Chemical Formula

C₁₀H₁₃N₃O₂

InChI Key

FLAQQSHRLBFIEZ-UHFFFAOYSA-N

InChI

InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3

IUPAC Name

4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one

SMILES

CN(CCCC(=O)C1=CC=CN=C1)N=O

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0ab9-9800000000-57c49f29c9d7332bea22
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4j-0900000000-30879388700c8cf1c03c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1390000000-a52243734f78077c930c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-5d8c6f68aa01d9154b47
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0900000000-35fe06fd8e9c3cbec15d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-056u-9300000000-cd283c31c6ef11fbce7a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a59-5900000000-30635ff7db048d9be0eb
1H NMR Spectrum	1D NMR	Not Applicable
[1H,13C] 2D NMR Spectrum	2D NMR	Not Applicable

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	157.5318939	predicted	DarkChem Lite v0.1.0
[M-H]-	156.4527939	predicted	DarkChem Lite v0.1.0
[M-H]-	156.8315939	predicted	DarkChem Lite v0.1.0
[M-H]-	139.29884	predicted	DeepCCS 1.0 (2019)
[M+H]+	158.2245939	predicted	DarkChem Lite v0.1.0
[M+H]+	157.0624939	predicted	DarkChem Lite v0.1.0
[M+H]+	157.6967939	predicted	DarkChem Lite v0.1.0
[M+H]+	142.00864	predicted	DeepCCS 1.0 (2019)
[M+Na]+	157.3626939	predicted	DarkChem Lite v0.1.0
[M+Na]+	155.8881939	predicted	DarkChem Lite v0.1.0
[M+Na]+	156.8513939	predicted	DarkChem Lite v0.1.0
[M+Na]+	150.94557	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties