CID 49098

2,2-dichloroethylcarbamic acid ethyl ester

Structural Information

Molecular Formula

C₅H₉Cl₂NO₂

SMILES

CCOC(=O)NCC(Cl)Cl

InChI

InChI=1S/C5H9Cl2NO2/c1-2-10-5(9)8-3-4(6)7/h4H,2-3H2,1H3,(H,8,9)

InChIKey

MEERJFMBBHOFSP-UHFFFAOYSA-N

Compound name

ethyl N-(2,2-dichloroethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 185.00104 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]+	186.00832	134.7
[M+Na]+	207.99026	142.6
[M-H]-	183.99376	134.7
[M+NH4]+	203.03486	155.6
[M+K]+	223.96420	139.9
[M+H-H2O]+	167.99830	132.0
[M+HCOO]-	229.99924	149.2
[M+CH3COO]-	244.01489	181.0
[M+Na-2H]-	205.97571	138.9
[M]+	185.00049	138.3
[M]-	185.00159	138.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe