CID 12943122

3-(acetylsulfanyl)propanoyl chloride

Structural Information

Molecular Formula

C₅H₇ClO₂S

SMILES

CC(=O)SCCC(=O)Cl

InChI

InChI=1S/C5H7ClO2S/c1-4(7)9-3-2-5(6)8/h2-3H2,1H3

InChIKey

XEYWOETXQNDSED-UHFFFAOYSA-N

Compound name

S-(3-chloro-3-oxopropyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 152
Patents: 165.98553 Da
Monoisotopic Mass: 1.1
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]+	166.99281	132.6
[M+Na]+	188.97475	142.9
[M+NH4]+	184.01935	140.7
[M+K]+	204.94869	135.8
[M-H]-	164.97825	131.5
[M+Na-2H]-	186.96020	135.2
[M]+	165.98498	134.3
[M]-	165.98608	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe