CID 460397

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

Structural Information

Molecular Formula
C28H21NO6S
SMILES
C1=CC=C(C=C1)C(=O)CS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=CC=C3C4=CC=CC=C4C(=O)O
InChI
InChI=1S/C28H21NO6S/c30-26(19-8-2-1-3-9-19)18-36(34,35)21-16-14-20(15-17-21)29-27(31)24-12-6-4-10-22(24)23-11-5-7-13-25(23)28(32)33/h1-17H,18H2,(H,29,31)(H,32,33)
InChIKey
MBCQKGXWOCPJJM-UHFFFAOYSA-N
Compound name
2-[2-[(4-phenacylsulfonylphenyl)carbamoyl]phenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

499.10895 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.11623 217.0
[M+Na]+ 522.09817 220.5
[M-H]- 498.10167 227.4
[M+NH4]+ 517.14277 221.1
[M+K]+ 538.07211 215.2
[M+H-H2O]+ 482.10621 206.1
[M+HCOO]- 544.10715 230.7
[M+CH3COO]- 558.12280 237.1
[M+Na-2H]- 520.08362 217.5
[M]+ 499.10840 218.5
[M]- 499.10950 218.5
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.