CID 9335

Nitrogen mustard n-oxide

Structural Information

Molecular Formula

C₅H₁₁Cl₂NO

SMILES

C[N+](CCCl)(CCCl)[O-]

InChI

InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3

InChIKey

AFLXUQUGROGEFA-UHFFFAOYSA-N

Compound name

2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 5670
References: 38116
Patents: 171.02177 Da
Monoisotopic Mass: 0.9
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]+	172.02905	134.5
[M+Na]+	194.01099	142.2
[M-H]-	170.01449	133.8
[M+NH4]+	189.05559	155.7
[M+K]+	209.98493	134.9
[M+H-H2O]+	154.01903	137.1
[M+HCOO]-	216.01997	148.9
[M+CH3COO]-	230.03562	173.4
[M+Na-2H]-	191.99644	142.9
[M]+	171.02122	135.8
[M]-	171.02232	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe