CID 366570

4-[(benzenesulfonyl)methyl]benzoic acid

Structural Information

Molecular Formula
C14H12O4S
SMILES
C1=CC=C(C=C1)S(=O)(=O)CC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12O4S/c15-14(16)12-8-6-11(7-9-12)10-19(17,18)13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)
InChIKey
CYBINHVOGSRTSE-UHFFFAOYSA-N
Compound name
4-(benzenesulfonylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.04562 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.05290 159.3
[M+Na]+ 299.03484 167.0
[M-H]- 275.03834 165.0
[M+NH4]+ 294.07944 174.7
[M+K]+ 315.00878 162.7
[M+H-H2O]+ 259.04288 152.5
[M+HCOO]- 321.04382 175.9
[M+CH3COO]- 335.05947 191.5
[M+Na-2H]- 297.02029 163.1
[M]+ 276.04507 161.6
[M]- 276.04617 161.6
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

No patent data available for this compound.