CID 49099

67049-76-7

Structural Information

Molecular Formula

C₄H₇Cl₂NO₂

SMILES

COC(=O)NCC(Cl)Cl

InChI

InChI=1S/C4H7Cl2NO2/c1-9-4(8)7-2-3(5)6/h3H,2H2,1H3,(H,7,8)

InChIKey

UXQJWCPILRWLLL-UHFFFAOYSA-N

Compound name

methyl N-(2,2-dichloroethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 170.98538 Da
Monoisotopic Mass: 1.3
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]+	171.99266	130.1
[M+Na]+	193.97460	138.3
[M-H]-	169.97810	130.2
[M+NH4]+	189.01920	151.5
[M+K]+	209.94854	135.9
[M+H-H2O]+	153.98264	127.5
[M+HCOO]-	215.98358	144.8
[M+CH3COO]-	229.99923	178.1
[M+Na-2H]-	191.96005	134.8
[M]+	170.98483	133.2
[M]-	170.98593	133.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.