CID 3042420

Benzoic acid, 2-hydroxy-5-(((4-methylphenyl)sulfonyl)oxy)-

Structural Information

Molecular Formula
C14H12O6S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC(=C(C=C2)O)C(=O)O
InChI
InChI=1S/C14H12O6S/c1-9-2-5-11(6-3-9)21(18,19)20-10-4-7-13(15)12(8-10)14(16)17/h2-8,15H,1H3,(H,16,17)
InChIKey
SUIZGJQUGIKGRX-UHFFFAOYSA-N
Compound name
2-hydroxy-5-(4-methylphenyl)sulfonyloxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

308.03546 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.04274 164.5
[M+Na]+ 331.02468 172.8
[M-H]- 307.02818 169.3
[M+NH4]+ 326.06928 178.1
[M+K]+ 346.99862 169.1
[M+H-H2O]+ 291.03272 157.8
[M+HCOO]- 353.03366 179.8
[M+CH3COO]- 367.04931 196.1
[M+Na-2H]- 329.01013 167.2
[M]+ 308.03491 168.6
[M]- 308.03601 168.6
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

patents stripe