CID 3085645

Propanoic acid, 3-((chlorocarbonyl)thio)-, methyl ester

Structural Information

Molecular Formula

C₅H₇ClO₃S

SMILES

COC(=O)CCSC(=O)Cl

InChI

InChI=1S/C5H7ClO3S/c1-9-4(7)2-3-10-5(6)8/h2-3H2,1H3

InChIKey

GCCIWCGXEOQTLO-UHFFFAOYSA-N

Compound name

methyl 3-carbonochloridoylsulfanylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 181.98044 Da
Monoisotopic Mass: 1.5
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]+	182.98772	132.4
[M+Na]+	204.96966	140.7
[M-H]-	180.97316	133.4
[M+NH4]+	200.01426	153.8
[M+K]+	220.94360	138.8
[M+H-H2O]+	164.97770	129.0
[M+HCOO]-	226.97864	145.8
[M+CH3COO]-	240.99429	176.3
[M+Na-2H]-	202.95511	134.0
[M]+	181.97989	138.7
[M]-	181.98099	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe