PubChemLite - 354761-33-4 (C25H22N4O4)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)/C=N/NC(=O)C2=CC(=NN2)C3=CC=C(C=C3)OCC4=CC=CC=C4)O

InChI

InChI=1S/C25H22N4O4/c1-32-24-13-18(7-12-23(24)30)15-26-29-25(31)22-14-21(27-28-22)19-8-10-20(11-9-19)33-16-17-5-3-2-4-6-17/h2-15,30H,16H2,1H3,(H,27,28)(H,29,31)/b26-15+

InChIKey

CEAPJFYLMDSGEP-CVKSISIWSA-N

Compound name

N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(4-phenylmethoxyphenyl)-1H-pyrazole-5-carboxamide

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]+	443.17138	203.4
[M+Na]+	465.15332	208.2
[M-H]-	441.15682	212.6
[M+NH4]+	460.19792	209.2
[M+K]+	481.12726	202.1
[M+H-H2O]+	425.16136	191.2
[M+HCOO]-	487.16230	225.1
[M+CH3COO]-	501.17795	231.0
[M+Na-2H]-	463.13877	205.2
[M]+	442.16355	204.4
[M]-	442.16465	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.17138

203.4

[M+Na]+

465.15332

208.2

[M-H]-

441.15682

212.6

[M+NH4]+

460.19792

209.2

[M+K]+

481.12726

202.1

[M+H-H2O]+

425.16136

191.2

[M+HCOO]-

487.16230

225.1

[M+CH3COO]-

501.17795

231.0

[M+Na-2H]-

463.13877

205.2

[M]+

442.16355

204.4

[M]-

442.16465

204.4

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

354761-33-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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