CID 2736613

3-hydroxybenzenethiol

Structural Information

Molecular Formula
C6H6OS
SMILES
C1=CC(=CC(=C1)S)O
InChI
InChI=1S/C6H6OS/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
InChIKey
DOFIAZGYBIBEGI-UHFFFAOYSA-N
Compound name
3-sulfanylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2293
Patents

126.01394 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.02122 119.6
[M+Na]+ 149.00316 129.1
[M-H]- 125.00666 122.9
[M+NH4]+ 144.04776 142.1
[M+K]+ 164.97710 126.6
[M+H-H2O]+ 109.01120 115.1
[M+HCOO]- 171.01214 138.6
[M+CH3COO]- 185.02779 166.6
[M+Na-2H]- 146.98861 124.9
[M]+ 126.01339 120.6
[M]- 126.01449 120.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe