CID 49097

2,2-dichloroethylcarbamic acid butyl ester

Structural Information

Molecular Formula
C7H13Cl2NO2
SMILES
CCCCOC(=O)NCC(Cl)Cl
InChI
InChI=1S/C7H13Cl2NO2/c1-2-3-4-12-7(11)10-5-6(8)9/h6H,2-5H2,1H3,(H,10,11)
InChIKey
GDQLPESNAZVUEC-UHFFFAOYSA-N
Compound name
butyl N-(2,2-dichloroethyl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.03233 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.03961 144.1
[M+Na]+ 236.02155 151.1
[M-H]- 212.02505 143.6
[M+NH4]+ 231.06615 163.8
[M+K]+ 251.99549 147.9
[M+H-H2O]+ 196.02959 140.9
[M+HCOO]- 258.03053 157.8
[M+CH3COO]- 272.04618 186.9
[M+Na-2H]- 234.00700 147.2
[M]+ 213.03178 148.4
[M]- 213.03288 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.