CID 49100

2,2-dichloroethylcarbamic acid propyl ester

Structural Information

Molecular Formula

C₆H₁₁Cl₂NO₂

SMILES

CCCOC(=O)NCC(Cl)Cl

InChI

InChI=1S/C6H11Cl2NO2/c1-2-3-11-6(10)9-4-5(7)8/h5H,2-4H2,1H3,(H,9,10)

InChIKey

PZIDPLPCKTWJOD-UHFFFAOYSA-N

Compound name

propyl N-(2,2-dichloroethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 199.01668 Da
Monoisotopic Mass: 2.2
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]+	200.02396	139.4
[M+Na]+	222.00590	146.9
[M-H]-	198.00940	139.2
[M+NH4]+	217.05050	159.7
[M+K]+	237.97984	143.9
[M+H-H2O]+	182.01394	136.5
[M+HCOO]-	244.01488	153.5
[M+CH3COO]-	258.03053	184.0
[M+Na-2H]-	219.99135	143.1
[M]+	199.01613	143.3
[M]-	199.01723	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe