CID 136896

4-(methylthio)benzenethiol

Structural Information

Molecular Formula

C₇H₈S₂

SMILES

CSC1=CC=C(C=C1)S

InChI

InChI=1S/C7H8S2/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3

InChIKey

KYMOWQQIZINTJZ-UHFFFAOYSA-N

Compound name

4-methylsulfanylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 812
Patents: 156.00674 Da
Monoisotopic Mass: 2.6
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]+	157.01402	125.0
[M+Na]+	178.99596	134.6
[M-H]-	154.99946	129.3
[M+NH4]+	174.04056	147.2
[M+K]+	194.96990	130.8
[M+H-H2O]+	139.00400	120.0
[M+HCOO]-	201.00494	139.1
[M+CH3COO]-	215.02059	175.5
[M+Na-2H]-	176.98141	127.7
[M]+	156.00619	127.5
[M]-	156.00729	127.5

Literature stripe

literature stripe

Patent stripe

patents stripe