CID 18690341

4-sulfooxybenzoic acid

Structural Information

Molecular Formula
C7H6O6S
SMILES
C1=CC(=CC=C1C(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C7H6O6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H,10,11,12)
InChIKey
RJTYSXVYCZAUHE-UHFFFAOYSA-N
Compound name
4-sulfooxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

511
Patents

217.98851 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.99579 139.6
[M+Na]+ 240.97773 147.9
[M-H]- 216.98123 141.2
[M+NH4]+ 236.02233 156.8
[M+K]+ 256.95167 145.9
[M+H-H2O]+ 200.98577 134.5
[M+HCOO]- 262.98671 155.7
[M+CH3COO]- 277.00236 176.4
[M+Na-2H]- 238.96318 144.1
[M]+ 217.98796 142.9
[M]- 217.98906 142.9
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