CID 13812353

1-(4-chlorophenyl)ethane-1-thiol

Structural Information

Molecular Formula

SMILES

CC(C1=CC=C(C=C1)Cl)S

InChI

InChI=1S/C8H9ClS/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3

InChIKey

PXILIQKXAPCUPZ-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)ethanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 51
Patents: 172.01135 Da
Monoisotopic Mass: 3.0
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]+	173.01863	132.6
[M+Na]+	195.00057	147.0
[M+NH4]+	190.04517	143.5
[M+K]+	210.97451	137.3
[M-H]-	171.00407	136.2
[M+Na-2H]-	192.98602	140.3
[M]+	172.01080	136.7
[M]-	172.01190	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe