CID 13410323

4-methanesulfonylbenzene-1-thiol

Structural Information

Molecular Formula

C₇H₈O₂S₂

SMILES

CS(=O)(=O)C1=CC=C(C=C1)S

InChI

InChI=1S/C7H8O2S2/c1-11(8,9)7-4-2-6(10)3-5-7/h2-5,10H,1H3

InChIKey

KNYOZQSRZUOPRI-UHFFFAOYSA-N

Compound name

4-methylsulfonylbenzenethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 400
Patents: 187.99657 Da
Monoisotopic Mass: 0.6
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]+	189.00385	134.5
[M+Na]+	210.98579	144.5
[M-H]-	186.98929	138.8
[M+NH4]+	206.03039	155.1
[M+K]+	226.95973	140.6
[M+H-H2O]+	170.99383	129.5
[M+HCOO]-	232.99477	147.9
[M+CH3COO]-	247.01042	178.0
[M+Na-2H]-	208.97124	137.9
[M]+	187.99602	137.9
[M]-	187.99712	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe