CID 7969

Benzenethiol

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)S

InChI

InChI=1S/C6H6S/c7-6-4-2-1-3-5-6/h1-5,7H

InChIKey

RMVRSNDYEFQCLF-UHFFFAOYSA-N

Compound name

benzenethiol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 601
References: 196999
Patents: 110.01902 Da
Monoisotopic Mass: 2.5
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]+	111.02630	115.8
[M+Na]+	133.00824	124.9
[M-H]-	109.01174	120.3
[M+NH4]+	128.05284	139.5
[M+K]+	148.98218	123.0
[M+H-H2O]+	93.016280	111.1
[M+HCOO]-	155.01722	136.2
[M+CH3COO]-	169.03287	166.4
[M+Na-2H]-	130.99369	122.2
[M]+	110.01847	116.9
[M]-	110.01957	116.9

Literature stripe

literature stripe

Patent stripe

patents stripe