CID 57939507

1595989-84-6

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

COC(=O)NCCCSC

InChI

InChI=1S/C6H13NO2S/c1-9-6(8)7-4-3-5-10-2/h3-5H2,1-2H3,(H,7,8)

InChIKey

SJTSNHKGYFNZHL-UHFFFAOYSA-N

Compound name

methyl N-(3-methylsulfanylpropyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 163.0667 Da
Monoisotopic Mass: 1.0
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]+	164.07398	134.8
[M+Na]+	186.05592	141.2
[M-H]-	162.05942	135.2
[M+NH4]+	181.10052	155.8
[M+K]+	202.02986	140.4
[M+H-H2O]+	146.06396	129.3
[M+HCOO]-	208.06490	153.7
[M+CH3COO]-	222.08055	178.3
[M+Na-2H]-	184.04137	137.4
[M]+	163.06615	138.6
[M]-	163.06725	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe