CID 83493

13464-19-2

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)SC(=O)Cl

InChI

InChI=1S/C7H5ClOS/c8-7(9)10-6-4-2-1-3-5-6/h1-5H

InChIKey

HBEFYGYBMKPNSZ-UHFFFAOYSA-N

Compound name

S-phenyl chloromethanethioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 969
Patents: 171.97496 Da
Monoisotopic Mass: 3.3
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]+	172.98224	129.2
[M+Na]+	194.96418	138.5
[M-H]-	170.96768	133.5
[M+NH4]+	190.00878	151.0
[M+K]+	210.93812	134.7
[M+H-H2O]+	154.97222	125.0
[M+HCOO]-	216.97316	144.1
[M+CH3COO]-	230.98881	174.4
[M+Na-2H]-	192.94963	133.6
[M]+	171.97441	132.5
[M]-	171.97551	132.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.