CID 257489

4-(4-aminophenyl)sulfonylbenzoic acid

Structural Information

Molecular Formula
C13H11NO4S
SMILES
C1=CC(=CC=C1C(=O)O)S(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C13H11NO4S/c14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h1-8H,14H2,(H,15,16)
InChIKey
ANJUQZCKLXYDJX-UHFFFAOYSA-N
Compound name
4-(4-aminophenyl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

141
Patents

277.0409 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.04818 158.8
[M+Na]+ 300.03012 166.8
[M-H]- 276.03362 164.3
[M+NH4]+ 295.07472 173.8
[M+K]+ 316.00406 162.3
[M+H-H2O]+ 260.03816 152.0
[M+HCOO]- 322.03910 176.0
[M+CH3COO]- 336.05475 194.3
[M+Na-2H]- 298.01557 162.1
[M]+ 277.04035 159.4
[M]- 277.04145 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe