PubChemLite - Nsc679494 (C24H21N5O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C(=N/NC(=O)C2=CC=CC=C2)/N=NC3=CC=C(C=C3)[N+](=O)[O-])OCC=C

InChI

InChI=1S/C24H21N5O5/c1-3-15-34-21-14-9-18(16-22(21)33-2)23(27-28-24(30)17-7-5-4-6-8-17)26-25-19-10-12-20(13-11-19)29(31)32/h3-14,16H,1,15H2,2H3,(H,28,30)/b26-25?,27-23-

InChIKey

BWLAXMIYNBVPFD-JZAMBYSNSA-N

Compound name

N-[(Z)-[(3-methoxy-4-prop-2-enoxyphenyl)-[(4-nitrophenyl)diazenyl]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]+	460.16155	208.1
[M+Na]+	482.14349	209.5
[M-H]-	458.14699	220.5
[M+NH4]+	477.18809	214.9
[M+K]+	498.11743	203.1
[M+H-H2O]+	442.15153	199.5
[M+HCOO]-	504.15247	238.2
[M+CH3COO]-	518.16812	241.6
[M+Na-2H]-	480.12894	213.9
[M]+	459.15372	209.6
[M]-	459.15482	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.16155

208.1

[M+Na]+

482.14349

209.5

[M-H]-

458.14699

220.5

[M+NH4]+

477.18809

214.9

[M+K]+

498.11743

203.1

[M+H-H2O]+

442.15153

199.5

[M+HCOO]-

504.15247

238.2

[M+CH3COO]-

518.16812

241.6

[M+Na-2H]-

480.12894

213.9

[M]+

459.15372

209.6

[M]-

459.15482

209.6

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

Nsc679494

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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