CID 366574

4-(((4-aminophenyl)sulfonyl)methyl)benzoic acid

Structural Information

Molecular Formula
C14H13NO4S
SMILES
C1=CC(=CC=C1CS(=O)(=O)C2=CC=C(C=C2)N)C(=O)O
InChI
InChI=1S/C14H13NO4S/c15-12-5-7-13(8-6-12)20(18,19)9-10-1-3-11(4-2-10)14(16)17/h1-8H,9,15H2,(H,16,17)
InChIKey
BAFAZNBPUOOAIN-UHFFFAOYSA-N
Compound name
4-[(4-aminophenyl)sulfonylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.05652 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06380 163.2
[M+Na]+ 314.04574 170.8
[M-H]- 290.04924 168.5
[M+NH4]+ 309.09034 177.6
[M+K]+ 330.01968 166.0
[M+H-H2O]+ 274.05378 156.2
[M+HCOO]- 336.05472 180.0
[M+CH3COO]- 350.07037 197.3
[M+Na-2H]- 312.03119 166.0
[M]+ 291.05597 164.1
[M]- 291.05707 164.1
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.