PubChemLite - Chembl373258 (C25H20BrN3O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C/C=C(/C(=O)N/N=C/C2=C(C=CC(=C2)Br)O)\NC(=O)C3=CC=CC=C3

InChI

InChI=1S/C25H20BrN3O3/c26-21-14-15-23(30)20(16-21)17-27-29-25(32)22(13-7-10-18-8-3-1-4-9-18)28-24(31)19-11-5-2-6-12-19/h1-17,30H,(H,28,31)(H,29,32)/b10-7+,22-13-,27-17+

InChIKey

XVRURULUPCATMB-NWHDYCPWSA-N

Compound name

N-[(2Z,4E)-1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxo-5-phenylpenta-2,4-dien-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]+	490.07608	208.5
[M+Na]+	512.05802	212.8
[M-H]-	488.06152	218.5
[M+NH4]+	507.10262	217.2
[M+K]+	528.03196	198.9
[M+H-H2O]+	472.06606	203.0
[M+HCOO]-	534.06700	228.7
[M+CH3COO]-	548.08265	236.8
[M+Na-2H]-	510.04347	210.2
[M]+	489.06825	223.8
[M]-	489.06935	223.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.07608

208.5

[M+Na]+

512.05802

212.8

[M-H]-

488.06152

218.5

[M+NH4]+

507.10262

217.2

[M+K]+

528.03196

198.9

[M+H-H2O]+

472.06606

203.0

[M+HCOO]-

534.06700

228.7

[M+CH3COO]-

548.08265

236.8

[M+Na-2H]-

510.04347

210.2

[M]+

489.06825

223.8

[M]-

489.06935

223.8

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

Chembl373258

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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