Metabolite Nornitrogen mustard

Name

Nornitrogen mustard

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

IHV3I38UXH

CAS number

Not Available

Weight

Average: 142.027
Monoisotopic: 141.011204707

Chemical Formula

C₄H₉Cl₂N

InChI Key

TXFLGZOGNOOEFZ-UHFFFAOYSA-N

InChI

InChI=1S/C4H9Cl2N/c5-1-3-7-4-2-6/h7H,1-4H2

IUPAC Name

bis(2-chloroethyl)amine

SMILES

ClCCNCCCl

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-0006-9100000000-46fb83264e7e47f0b4ba
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-9600000000-74e822e9ea47bf3e9ec1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000x-5900000000-dd719296232018a2a00b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03dl-9000000000-7acfd3c20917e8aaecd8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-f5b019f4777373296110
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-9000000000-8c1028e28744dc152136
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-9000000000-74d606a8c88f5b211a78

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	111.656223	predicted	DarkChem Lite v0.1.0
[M-H]-	130.27351	predicted	DeepCCS 1.0 (2019)
[M+H]+	112.606023	predicted	DarkChem Lite v0.1.0
[M+H]+	132.35826	predicted	DeepCCS 1.0 (2019)
[M+Na]+	111.721623	predicted	DarkChem Lite v0.1.0
[M+Na]+	140.96463	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties