CID 366575

Nsc635201

Structural Information

Molecular Formula
C15H12O6S
SMILES
C1=CC=C(C(=C1)C(=O)O)S(=O)(=O)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H12O6S/c16-14(17)11-7-5-10(6-8-11)9-22(20,21)13-4-2-1-3-12(13)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKey
RWCUKPZNHXZFIN-UHFFFAOYSA-N
Compound name
2-[(4-carboxyphenyl)methylsulfonyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.03546 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.04274 168.0
[M+Na]+ 343.02468 174.9
[M-H]- 319.02818 172.3
[M+NH4]+ 338.06928 180.6
[M+K]+ 358.99862 171.0
[M+H-H2O]+ 303.03272 161.2
[M+HCOO]- 365.03366 182.2
[M+CH3COO]- 379.04931 197.9
[M+Na-2H]- 341.01013 169.8
[M]+ 320.03491 170.8
[M]- 320.03601 170.8
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

No patent data available for this compound.