CID 78391

Dtxsid50884099

Structural Information

Molecular Formula
C7H8O4S
SMILES
C1=CC=C(C=C1)C(O)S(=O)(=O)O
InChI
InChI=1S/C7H8O4S/c8-7(12(9,10)11)6-4-2-1-3-5-6/h1-5,7-8H,(H,9,10,11)
InChIKey
DNZPFPGYVWVLCE-UHFFFAOYSA-N
Compound name
hydroxy(phenyl)methanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

751
Patents

188.01433 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.02161 135.4
[M+Na]+ 211.00355 143.1
[M-H]- 187.00705 136.8
[M+NH4]+ 206.04815 153.9
[M+K]+ 226.97749 140.5
[M+H-H2O]+ 171.01159 130.5
[M+HCOO]- 233.01253 151.0
[M+CH3COO]- 247.02818 171.7
[M+Na-2H]- 208.98900 140.1
[M]+ 188.01378 136.2
[M]- 188.01488 136.2
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