CID 460402

2-[[4-(benzoylsulfamoyl)phenyl]carbamoyl]benzoic acid

Structural Information

Molecular Formula
C21H16N2O6S
SMILES
C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C(=O)O
InChI
InChI=1S/C21H16N2O6S/c24-19(14-6-2-1-3-7-14)23-30(28,29)16-12-10-15(11-13-16)22-20(25)17-8-4-5-9-18(17)21(26)27/h1-13H,(H,22,25)(H,23,24)(H,26,27)
InChIKey
KIOHHEOPOBBBEX-UHFFFAOYSA-N
Compound name
2-[[4-(benzoylsulfamoyl)phenyl]carbamoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

424.0729 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.08018 195.4
[M+Na]+ 447.06212 199.2
[M-H]- 423.06562 203.3
[M+NH4]+ 442.10672 202.8
[M+K]+ 463.03606 195.1
[M+H-H2O]+ 407.07016 185.9
[M+HCOO]- 469.07110 211.4
[M+CH3COO]- 483.08675 223.8
[M+Na-2H]- 445.04757 198.0
[M]+ 424.07235 196.3
[M]- 424.07345 196.3
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

No patent data available for this compound.