CID 458059

2-[3-amino-4-(benzenesulfonamido)benzoyl]benzoic acid

Structural Information

Molecular Formula
C20H16N2O5S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)C(=O)C3=CC=CC=C3C(=O)O)N
InChI
InChI=1S/C20H16N2O5S/c21-17-12-13(19(23)15-8-4-5-9-16(15)20(24)25)10-11-18(17)22-28(26,27)14-6-2-1-3-7-14/h1-12,22H,21H2,(H,24,25)
InChIKey
YQVUFSYVXMIPOR-UHFFFAOYSA-N
Compound name
2-[3-amino-4-(benzenesulfonamido)benzoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.078 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.08528 189.6
[M+Na]+ 419.06722 195.1
[M-H]- 395.07072 197.5
[M+NH4]+ 414.11182 198.5
[M+K]+ 435.04116 189.9
[M+H-H2O]+ 379.07526 180.5
[M+HCOO]- 441.07620 205.9
[M+CH3COO]- 455.09185 220.6
[M+Na-2H]- 417.05267 191.7
[M]+ 396.07745 189.7
[M]- 396.07855 189.7
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.