CID 45205

Bis(2-chloroethyl)(nitroso)amine

Structural Information

Molecular Formula

C₄H₈Cl₂N₂O

SMILES

C(CCl)N(CCCl)N=O

InChI

InChI=1S/C4H8Cl2N2O/c5-1-3-8(7-9)4-2-6/h1-4H2

InChIKey

VWQXNTZBSSUTAB-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)nitrous amide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
Patents: 170.00137 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.008646	132.1
[M+Na]+	192.990588	140.3
[M-H]-	168.994094	134.5
[M+NH4]+	188.035193	154.3
[M+K]+	208.964528	138.6
[M+H-H2O]+	152.998630	128.3
[M+HCOO]-	214.999571	151.2
[M+CH3COO]-	229.015221	186.7
[M+Na-2H]-	190.976036	138.9
[M]+	170.00082142	137.4
[M]-	170.00191858	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe