CID 1076709

Chembl176069

Structural Information

Molecular Formula
C21H18N2O6S
SMILES
COC1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C21H18N2O6S/c1-29-16-11-9-15(10-12-16)23-30(27,28)17-6-4-5-14(13-17)20(24)22-19-8-3-2-7-18(19)21(25)26/h2-13,23H,1H3,(H,22,24)(H,25,26)
InChIKey
NNOAIIDBGATZSX-UHFFFAOYSA-N
Compound name
2-[[3-[(4-methoxyphenyl)sulfamoyl]benzoyl]amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1
Patents

426.08856 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.09584 196.3
[M+Na]+ 449.07778 201.0
[M-H]- 425.08128 204.5
[M+NH4]+ 444.12238 204.1
[M+K]+ 465.05172 196.8
[M+H-H2O]+ 409.08582 186.7
[M+HCOO]- 471.08676 213.1
[M+CH3COO]- 485.10241 225.6
[M+Na-2H]- 447.06323 199.2
[M]+ 426.08801 198.9
[M]- 426.08911 198.9
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