CID 83044

13012-54-9

Structural Information

Molecular Formula

SMILES

CC(=O)SCCCCl

InChI

InChI=1S/C5H9ClOS/c1-5(7)8-4-2-3-6/h2-4H2,1H3

InChIKey

IOLUCUQNAZTKMN-UHFFFAOYSA-N

Compound name

S-(3-chloropropyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 86
Patents: 152.00627 Da
Monoisotopic Mass: 1.6
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]+	153.013546	127.4
[M+Na]+	174.995488	135.8
[M-H]-	150.998994	128.2
[M+NH4]+	170.040093	150.1
[M+K]+	190.969428	133.2
[M+H-H2O]+	135.003530	124.1
[M+HCOO]-	197.004471	141.0
[M+CH3COO]-	211.020121	173.3
[M+Na-2H]-	172.980936	129.9
[M]+	152.00572142	132.0
[M]-	152.00681858	132.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe