CID 119927

3-amino-4-phenoxy-5-sulfamoylbenzoic acid

Structural Information

Molecular Formula
C13H12N2O5S
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2S(=O)(=O)N)C(=O)O)N
InChI
InChI=1S/C13H12N2O5S/c14-10-6-8(13(16)17)7-11(21(15,18)19)12(10)20-9-4-2-1-3-5-9/h1-7H,14H2,(H,16,17)(H2,15,18,19)
InChIKey
GVQZPZSQRCXSJI-UHFFFAOYSA-N
Compound name
3-amino-4-phenoxy-5-sulfamoylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

89
Patents

308.0467 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.053976 165.5
[M+Na]+ 331.035918 173.0
[M-H]- 307.039424 170.5
[M+NH4]+ 326.080523 178.5
[M+K]+ 347.009858 168.8
[M+H-H2O]+ 291.043960 158.1
[M+HCOO]- 353.044901 183.0
[M+CH3COO]- 367.060551 202.8
[M+Na-2H]- 329.021366 168.0
[M]+ 308.04615142 166.1
[M]- 308.04724858 166.1
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