PubChemLite - 303107-89-3 (C26H22N4O4)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC=C(C=C1)/C=N/NC(=O)C2=CC(=NN2)C3=CC(=CC=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C26H22N4O4/c1-33-26(32)20-12-10-18(11-13-20)16-27-30-25(31)24-15-23(28-29-24)21-8-5-9-22(14-21)34-17-19-6-3-2-4-7-19/h2-16H,17H2,1H3,(H,28,29)(H,30,31)/b27-16+

InChIKey

WBELVMIMGNRJHM-JVWAILMASA-N

Compound name

methyl 4-[(E)-[[3-(3-phenylmethoxyphenyl)-1H-pyrazole-5-carbonyl]hydrazinylidene]methyl]benzoate

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]+	455.17138	207.3
[M+Na]+	477.15332	211.2
[M-H]-	453.15682	217.4
[M+NH4]+	472.19792	212.9
[M+K]+	493.12726	205.7
[M+H-H2O]+	437.16136	194.6
[M+HCOO]-	499.16230	229.3
[M+CH3COO]-	513.17795	234.3
[M+Na-2H]-	475.13877	208.5
[M]+	454.16355	208.5
[M]-	454.16465	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.17138

207.3

[M+Na]+

477.15332

211.2

[M-H]-

453.15682

217.4

[M+NH4]+

472.19792

212.9

[M+K]+

493.12726

205.7

[M+H-H2O]+

437.16136

194.6

[M+HCOO]-

499.16230

229.3

[M+CH3COO]-

513.17795

234.3

[M+Na-2H]-

475.13877

208.5

[M]+

454.16355

208.5

[M]-

454.16465

208.5

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

303107-89-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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