CID 11483

2-chloroethyl n-(3-chlorophenyl)carbamate

Structural Information

Molecular Formula

C₉H₉Cl₂NO₂

SMILES

C1=CC(=CC(=C1)Cl)NC(=O)OCCCl

InChI

InChI=1S/C9H9Cl2NO2/c10-4-5-14-9(13)12-8-3-1-2-7(11)6-8/h1-3,6H,4-5H2,(H,12,13)

InChIKey

GYJQWEIGUGMFMU-UHFFFAOYSA-N

Compound name

2-chloroethyl N-(3-chlorophenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4088
Patents: 233.00104 Da
Monoisotopic Mass: 3.2
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]+	234.00832	145.4
[M+Na]+	255.99026	154.2
[M-H]-	231.99376	148.6
[M+NH4]+	251.03486	164.5
[M+K]+	271.96420	149.6
[M+H-H2O]+	215.99830	141.2
[M+HCOO]-	277.99924	161.1
[M+CH3COO]-	292.01489	188.4
[M+Na-2H]-	253.97571	150.8
[M]+	233.00049	149.5
[M]-	233.00159	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe