302918-59-8 (C26H24N4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H24N4O4/c1-32-22-12-13-25(33-2)20(14-22)16-27-30-26(31)24-15-23(28-29-24)19-8-10-21(11-9-19)34-17-18-6-4-3-5-7-18/h3-16H,17H2,1-2H3,(H,28,29)(H,30,31)/b27-16+

InChIKey

SSNXDBRHYALUMU-JVWAILMASA-N

Compound name

N-[(E)-(2,5-dimethoxyphenyl)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]+	457.187026	208.3
[M+Na]+	479.168968	213.1
[M-H]-	455.172474	218.6
[M+NH4]+	474.213573	214.2
[M+K]+	495.142908	207.6
[M+H-H2O]+	439.177010	195.5
[M+HCOO]-	501.177951	231.1
[M+CH3COO]-	515.193601	235.9
[M+Na-2H]-	477.154416	209.8
[M]+	456.17920142	211.3
[M]-	456.18029858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

457.187026

208.3

[M+Na]+

479.168968

213.1

[M-H]-

455.172474

218.6

[M+NH4]+

474.213573

214.2

[M+K]+

495.142908

207.6

[M+H-H2O]+

439.177010

195.5

[M+HCOO]-

501.177951

231.1

[M+CH3COO]-

515.193601

235.9

[M+Na-2H]-

477.154416

209.8

[M]+

456.17920142

211.3

[M]-

456.18029858

211.3

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

302918-59-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe