CID 29937

Propylcarbamic acid 2-chloroethyl ester

Structural Information

Molecular Formula

C₆H₁₂ClNO₂

SMILES

CCCNC(=O)OCCCl

InChI

InChI=1S/C6H12ClNO2/c1-2-4-8-6(9)10-5-3-7/h2-5H2,1H3,(H,8,9)

InChIKey

RWEFVPQWLOQTSN-UHFFFAOYSA-N

Compound name

2-chloroethyl N-propylcarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 165.05565 Da
Monoisotopic Mass: 1.4
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]+	166.06293	132.6
[M+Na]+	188.04487	142.5
[M+NH4]+	183.08947	140.2
[M+K]+	204.01881	136.9
[M-H]-	164.04837	132.0
[M+Na-2H]-	186.03032	136.2
[M]+	165.05510	133.8
[M]-	165.05620	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe