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

Name

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

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

EN7PIX794W

CAS number

Not Available

Weight

Average: 209.245
Monoisotopic: 209.116426739

Chemical Formula

C₁₀H₁₅N₃O₂

InChI Key

OGRXKBUCZFFSTL-UHFFFAOYSA-N

InChI

InChI=1S/C10H15N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8,10,14H,3,5,7H2,1H3

IUPAC Name

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

SMILES

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

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0a4i-4900000000-b71ddb477805cba1067f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0gx0-0920000000-726fd5d2c832b01ea8a4
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-4690000000-cfaa47d6937d9242b569
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-9000000000-cff98131220264fcb7e0
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-053r-1900000000-2e349ce9ca0a987cd105
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a6r-8900000000-8171a42cadc1a1d249e2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-001i-3900000000-4a3ba1f527d62070f52b

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	155.6612707	predicted	DarkChem Lite v0.1.0
[M-H]-	141.02257	predicted	DeepCCS 1.0 (2019)
[M+H]+	156.9839707	predicted	DarkChem Lite v0.1.0
[M+H]+	144.55705	predicted	DeepCCS 1.0 (2019)
[M+Na]+	156.0938707	predicted	DarkChem Lite v0.1.0
[M+Na]+	153.62276	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties