PubChemLite - Nsc679495 (C24H21ClN4O3)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C(=N/NC(=O)C2=CC=CC=C2)/N=NC3=CC=C(C=C3)Cl)OCC=C

InChI

InChI=1S/C24H21ClN4O3/c1-3-15-32-21-14-9-18(16-22(21)31-2)23(27-26-20-12-10-19(25)11-13-20)28-29-24(30)17-7-5-4-6-8-17/h3-14,16H,1,15H2,2H3,(H,29,30)/b27-26?,28-23-

InChIKey

LLAPUIBFGPAVFX-CMHWQGJSSA-N

Compound name

N-[(Z)-[[(4-chlorophenyl)diazenyl]-(3-methoxy-4-prop-2-enoxyphenyl)methylidene]amino]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]+	449.13750	209.7
[M+Na]+	471.11944	214.9
[M-H]-	447.12294	222.6
[M+NH4]+	466.16404	219.5
[M+K]+	487.09338	210.0
[M+H-H2O]+	431.12748	198.2
[M+HCOO]-	493.12842	235.1
[M+CH3COO]-	507.14407	244.3
[M+Na-2H]-	469.10489	212.9
[M]+	448.12967	215.8
[M]-	448.13077	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

449.13750

209.7

[M+Na]+

471.11944

214.9

[M-H]-

447.12294

222.6

[M+NH4]+

466.16404

219.5

[M+K]+

487.09338

210.0

[M+H-H2O]+

431.12748

198.2

[M+HCOO]-

493.12842

235.1

[M+CH3COO]-

507.14407

244.3

[M+Na-2H]-

469.10489

212.9

[M]+

448.12967

215.8

[M]-

448.13077

215.8

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

Nsc679495

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe