PubChemLite - Chembl193596 (C28H21BrN2O4)

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=C(C=C4)O

InChI

InChI=1S/C28H21BrN2O4/c29-24-8-4-5-9-26(24)35-23-16-10-19(11-17-23)18-25(31-27(33)20-6-2-1-3-7-20)28(34)30-21-12-14-22(32)15-13-21/h1-18,32H,(H,30,34)(H,31,33)/b25-18-

InChIKey

JTGPDMLXCLUJQN-BWAHOGKJSA-N

Compound name

N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-(4-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide

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]+	529.07578	218.4
[M+Na]+	551.05772	222.4
[M-H]-	527.06122	230.1
[M+NH4]+	546.10232	224.7
[M+K]+	567.03166	210.0
[M+H-H2O]+	511.06576	212.8
[M+HCOO]-	573.06670	235.9
[M+CH3COO]-	587.08235	240.2
[M+Na-2H]-	549.04317	219.4
[M]+	528.06795	234.0
[M]-	528.06905	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.07578

218.4

[M+Na]+

551.05772

222.4

[M-H]-

527.06122

230.1

[M+NH4]+

546.10232

224.7

[M+K]+

567.03166

210.0

[M+H-H2O]+

511.06576

212.8

[M+HCOO]-

573.06670

235.9

[M+CH3COO]-

587.08235

240.2

[M+Na-2H]-

549.04317

219.4

[M]+

528.06795

234.0

[M]-

528.06905

234.0

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

Chembl193596

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe