PubChemLite - 160986-39-0 (C28H20BrNO6S)

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)Br

InChI

InChI=1S/C28H20BrNO6S/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

OKTLWPQLEWHHLY-UHFFFAOYSA-N

Compound name

2-[2-[[4-[2-(4-bromophenyl)-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]+	578.02678	217.6
[M+Na]+	600.00872	223.7
[M-H]-	576.01222	229.9
[M+NH4]+	595.05332	223.1
[M+K]+	615.98266	211.8
[M+H-H2O]+	560.01676	213.5
[M+HCOO]-	622.01770	229.1
[M+CH3COO]-	636.03335	244.1
[M+Na-2H]-	597.99417	218.9
[M]+	577.01895	237.6
[M]-	577.02005	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.02678

217.6

[M+Na]+

600.00872

223.7

[M-H]-

576.01222

229.9

[M+NH4]+

595.05332

223.1

[M+K]+

615.98266

211.8

[M+H-H2O]+

560.01676

213.5

[M+HCOO]-

622.01770

229.1

[M+CH3COO]-

636.03335

244.1

[M+Na-2H]-

597.99417

218.9

[M]+

577.01895

237.6

[M]-

577.02005

237.6

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

160986-39-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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