CID 8477

3-sulfobenzoic acid

Structural Information

Molecular Formula
C7H6O5S
SMILES
C1=CC(=CC(=C1)S(=O)(=O)O)C(=O)O
InChI
InChI=1S/C7H6O5S/c8-7(9)5-2-1-3-6(4-5)13(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKey
QMWGSOMVXSRXQX-UHFFFAOYSA-N
Compound name
3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

3647
Patents

201.99359 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.00087 136.7
[M+Na]+ 224.98281 145.3
[M-H]- 200.98631 138.4
[M+NH4]+ 220.02741 154.7
[M+K]+ 240.95675 142.7
[M+H-H2O]+ 184.99085 131.9
[M+HCOO]- 246.99179 152.7
[M+CH3COO]- 261.00744 174.2
[M+Na-2H]- 222.96826 141.0
[M]+ 201.99304 138.6
[M]- 201.99414 138.6
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