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: 0
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]+	166.062926	134.0
[M+Na]+	188.044868	141.3
[M-H]-	164.048374	134.2
[M+NH4]+	183.089473	155.4
[M+K]+	204.018808	139.6
[M+H-H2O]+	148.052910	130.0
[M+HCOO]-	210.053851	154.0
[M+CH3COO]-	224.069501	178.3
[M+Na-2H]-	186.030316	139.6
[M]+	165.05510142	137.6
[M]-	165.05619858	137.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe