CID 71316222

4-hydroxy-3-(sulfooxy)benzoic acid

Structural Information

Molecular Formula
C7H6O7S
SMILES
C1=CC(=C(C=C1C(=O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C7H6O7S/c8-5-2-1-4(7(9)10)3-6(5)14-15(11,12)13/h1-3,8H,(H,9,10)(H,11,12,13)
InChIKey
GSFKEOSQCKWCLH-UHFFFAOYSA-N
Compound name
4-hydroxy-3-sulfooxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

233.98343 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.99071 142.0
[M+Na]+ 256.97265 150.3
[M-H]- 232.97615 142.3
[M+NH4]+ 252.01725 157.8
[M+K]+ 272.94659 148.1
[M+H-H2O]+ 216.98069 136.9
[M+HCOO]- 278.98163 156.7
[M+CH3COO]- 292.99728 177.8
[M+Na-2H]- 254.95810 145.7
[M]+ 233.98288 145.2
[M]- 233.98398 145.2
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