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]+ 309.042736 164.5
[M+Na]+ 331.024678 172.8
[M-H]- 307.028184 169.3
[M+NH4]+ 326.069283 178.1
[M+K]+ 346.998618 169.1
[M+H-H2O]+ 291.032720 157.8
[M+HCOO]- 353.033661 179.8
[M+CH3COO]- 367.049311 196.1
[M+Na-2H]- 329.010126 167.2
[M]+ 308.03491142 168.6
[M]- 308.03600858 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