PubChemLite - 2-[2-[[4-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfonylphenyl]carbamoyl]phenyl]benzoic acid (C28H20ClNO6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)C2=CC=CC=C2C(=O)O)C(=O)NC3=CC=C(C=C3)S(=O)(=O)CC(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C28H20ClNO6S/c29-19-11-9-18(10-12-19)26(31)17-37(35,36)21-15-13-20(14-16-21)30-27(32)24-7-3-1-5-22(24)23-6-2-4-8-25(23)28(33)34/h1-16H,17H2,(H,30,32)(H,33,34)

InChIKey

VKAONWVUDNIQII-UHFFFAOYSA-N

Compound name

2-[2-[[4-[2-(4-chlorophenyl)-2-oxoethyl]sulfonylphenyl]carbamoyl]phenyl]benzoic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	534.07728	221.3
[M+Na]+	556.05922	226.4
[M-H]-	532.06272	232.4
[M+NH4]+	551.10382	225.6
[M+K]+	572.03316	220.3
[M+H-H2O]+	516.06726	211.6
[M+HCOO]-	578.06820	230.9
[M+CH3COO]-	592.08385	241.7
[M+Na-2H]-	554.04467	221.2
[M]+	533.06945	226.3
[M]-	533.07055	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.07728

221.3

[M+Na]+

556.05922

226.4

[M-H]-

532.06272

232.4

[M+NH4]+

551.10382

225.6

[M+K]+

572.03316

220.3

[M+H-H2O]+

516.06726

211.6

[M+HCOO]-

578.06820

230.9

[M+CH3COO]-

592.08385

241.7

[M+Na-2H]-

554.04467

221.2

[M]+

533.06945

226.3

[M]-

533.07055

226.3

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

2-[2-[[4-[2-(4-chlorophenyl)-2-oxo-ethyl]sulfonylphenyl]carbamoyl]phenyl]benzoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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