CID 21635

Ethyl n,n-bis(2-chloroethyl)carbamate

Structural Information

Molecular Formula

C₇H₁₃Cl₂NO₂

SMILES

CCOC(=O)N(CCCl)CCCl

InChI

InChI=1S/C7H13Cl2NO2/c1-2-12-7(11)10(5-3-8)6-4-9/h2-6H2,1H3

InChIKey

LKVXSBPPCRGKIF-UHFFFAOYSA-N

Compound name

ethyl N,N-bis(2-chloroethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 213.03233 Da
Monoisotopic Mass: 1.7
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]+	214.03961	143.8
[M+Na]+	236.02155	151.3
[M-H]-	212.02505	144.8
[M+NH4]+	231.06615	164.3
[M+K]+	251.99549	148.9
[M+H-H2O]+	196.02959	140.3
[M+HCOO]-	258.03053	159.0
[M+CH3COO]-	272.04618	189.5
[M+Na-2H]-	234.00700	147.4
[M]+	213.03178	150.0
[M]-	213.03288	150.0

Literature stripe

literature stripe

Patent stripe

patents stripe