CID 4294

91-35-0

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
C1=CC=C(C(=C1)C(=O)O)NS(=O)(=O)C2=CC(=C(C=C2)O)N
InChI
InChI=1S/C13H12N2O5S/c14-10-7-8(5-6-12(10)16)21(19,20)15-11-4-2-1-3-9(11)13(17)18/h1-7,15-16H,14H2,(H,17,18)
InChIKey
ISDVREGLMJJFJG-UHFFFAOYSA-N
Compound name
2-[(3-amino-4-hydroxyphenyl)sulfonylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

308.0467 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05398 164.9
[M+Na]+ 331.03592 171.9
[M-H]- 307.03942 169.0
[M+NH4]+ 326.08052 177.5
[M+K]+ 347.00986 167.3
[M+H-H2O]+ 291.04396 157.7
[M+HCOO]- 353.04490 181.5
[M+CH3COO]- 367.06055 201.1
[M+Na-2H]- 329.02137 168.0
[M]+ 308.04615 164.6
[M]- 308.04725 164.6
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

patents stripe