CID 57939529

1597572-07-0

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

COC(=O)NCCSC

InChI

InChI=1S/C5H11NO2S/c1-8-5(7)6-3-4-9-2/h3-4H2,1-2H3,(H,6,7)

InChIKey

KXCHHZMZVUHESE-UHFFFAOYSA-N

Compound name

methyl N-(2-methylsulfanylethyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 149.05106 Da
Monoisotopic Mass: 0.6
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]+	150.05834	130.3
[M+Na]+	172.04028	137.1
[M-H]-	148.04378	130.9
[M+NH4]+	167.08488	151.9
[M+K]+	188.01422	136.6
[M+H-H2O]+	132.04832	125.1
[M+HCOO]-	194.04926	149.5
[M+CH3COO]-	208.06491	175.3
[M+Na-2H]-	170.02573	133.4
[M]+	149.05051	133.8
[M]-	149.05161	133.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe