PubChemLite - Chembl195832 (C29H21BrN2O5)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)NC4=CC=CC=C4C(=O)O

InChI

InChI=1S/C29H21BrN2O5/c30-23-11-5-7-13-26(23)37-21-16-14-19(15-17-21)18-25(32-27(33)20-8-2-1-3-9-20)28(34)31-24-12-6-4-10-22(24)29(35)36/h1-18H,(H,31,34)(H,32,33)(H,35,36)/b25-18-

InChIKey

TZMLSNRHJVUSLG-BWAHOGKJSA-N

Compound name

2-[[(Z)-2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoyl]amino]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]+	557.07063	223.3
[M+Na]+	579.05257	226.4
[M-H]-	555.05607	234.8
[M+NH4]+	574.09717	228.2
[M+K]+	595.02651	214.9
[M+H-H2O]+	539.06061	217.4
[M+HCOO]-	601.06155	239.8
[M+CH3COO]-	615.07720	245.2
[M+Na-2H]-	577.03802	223.0
[M]+	556.06280	239.2
[M]-	556.06390	239.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.07063

223.3

[M+Na]+

579.05257

226.4

[M-H]-

555.05607

234.8

[M+NH4]+

574.09717

228.2

[M+K]+

595.02651

214.9

[M+H-H2O]+

539.06061

217.4

[M+HCOO]-

601.06155

239.8

[M+CH3COO]-

615.07720

245.2

[M+Na-2H]-

577.03802

223.0

[M]+

556.06280

239.2

[M]-

556.06390

239.2

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

Chembl195832

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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