CID 27829

N-nitrosomethyl-2-chloroethylamine

Structural Information

Molecular Formula

C₃H₇ClN₂O

SMILES

CN(CCCl)N=O

InChI

InChI=1S/C3H7ClN2O/c1-6(5-7)3-2-4/h2-3H2,1H3

InChIKey

JTJQWOJKHHOSMK-UHFFFAOYSA-N

Compound name

N-(2-chloroethyl)-N-methylnitrous amide

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1
Patents: 122.02469 Da
Monoisotopic Mass: 0.8
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]+	123.03197	120.6
[M+Na]+	145.01391	128.9
[M-H]-	121.01741	123.9
[M+NH4]+	140.05851	144.5
[M+K]+	160.98785	129.3
[M+H-H2O]+	105.02195	116.2
[M+HCOO]-	167.02289	145.2
[M+CH3COO]-	181.03854	178.9
[M+Na-2H]-	142.99936	128.9
[M]+	122.02414	124.8
[M]-	122.02524	124.8

Literature stripe

literature stripe

Patent stripe

patents stripe