CID 76346

Bis(2-chloroethyl)carbamoyl chloride

Structural Information

Molecular Formula

C₅H₈Cl₃NO

SMILES

C(CCl)N(CCCl)C(=O)Cl

InChI

InChI=1S/C5H8Cl3NO/c6-1-3-9(4-2-7)5(8)10/h1-4H2

InChIKey

JAHXVUPWHXMPLG-UHFFFAOYSA-N

Compound name

N,N-bis(2-chloroethyl)carbamoyl chloride

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 118
Patents: 202.96715 Da
Monoisotopic Mass: 2.0
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]+	203.974426	138.2
[M+Na]+	225.956368	146.3
[M-H]-	201.959874	138.3
[M+NH4]+	221.000973	158.7
[M+K]+	241.930308	142.7
[M+H-H2O]+	185.964410	135.9
[M+HCOO]-	247.965351	148.3
[M+CH3COO]-	261.981001	187.9
[M+Na-2H]-	223.941816	141.7
[M]+	202.96660142	142.1
[M]-	202.96769858	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe