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

4787
Patents

233.00104 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.008316 145.4
[M+Na]+ 255.990258 154.2
[M-H]- 231.993764 148.6
[M+NH4]+ 251.034863 164.5
[M+K]+ 271.964198 149.6
[M+H-H2O]+ 215.998300 141.2
[M+HCOO]- 277.999241 161.1
[M+CH3COO]- 292.014891 188.4
[M+Na-2H]- 253.975706 150.8
[M]+ 233.00049142 149.5
[M]- 233.00158858 149.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe