CID 2734812

Benzenethiosulfonic acid

Structural Information

Molecular Formula
C6H6O2S2
SMILES
C1=CC=C(C=C1)S(=O)(=S)O
InChI
InChI=1S/C6H6O2S2/c7-10(8,9)6-4-2-1-3-5-6/h1-5H,(H,7,8,9)
InChIKey
AKCUHGBLDXXTOM-UHFFFAOYSA-N
Compound name
hydroxy-oxo-phenyl-sulfanylidene-lambda6-sulfane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

9182
Patents

173.98093 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.98821 131.4
[M+Na]+ 196.97015 140.6
[M-H]- 172.97365 134.0
[M+NH4]+ 192.01475 151.5
[M+K]+ 212.94409 135.9
[M+H-H2O]+ 156.97819 126.6
[M+HCOO]- 218.97913 143.7
[M+CH3COO]- 232.99478 171.3
[M+Na-2H]- 194.95560 135.4
[M]+ 173.98038 132.1
[M]- 173.98148 132.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.