634896-64-3 (C26H24N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NNC(=C3)C(=O)N/N=C/C4=CC=C(C=C4)OC

InChI

InChI=1S/C26H24N4O3/c1-18-3-5-20(6-4-18)17-33-23-13-9-21(10-14-23)24-15-25(29-28-24)26(31)30-27-16-19-7-11-22(32-2)12-8-19/h3-16H,17H2,1-2H3,(H,28,29)(H,30,31)/b27-16+

InChIKey

IJHCSIZCGVNVNJ-JVWAILMASA-N

Compound name

N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[4-[(4-methylphenyl)methoxy]phenyl]-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]+	441.192116	206.2
[M+Na]+	463.174058	211.4
[M-H]-	439.177564	216.5
[M+NH4]+	458.218663	212.9
[M+K]+	479.147998	204.9
[M+H-H2O]+	423.182100	193.6
[M+HCOO]-	485.183041	228.9
[M+CH3COO]-	499.198691	233.7
[M+Na-2H]-	461.159506	207.5
[M]+	440.18429142	207.9
[M]-	440.18538858	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.192116

206.2

[M+Na]+

463.174058

211.4

[M-H]-

439.177564

216.5

[M+NH4]+

458.218663

212.9

[M+K]+

479.147998

204.9

[M+H-H2O]+

423.182100

193.6

[M+HCOO]-

485.183041

228.9

[M+CH3COO]-

499.198691

233.7

[M+Na-2H]-

461.159506

207.5

[M]+

440.18429142

207.9

[M]-

440.18538858

207.9

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

634896-64-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe