634896-75-6 (C26H24N4O2)

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)C

InChI

InChI=1S/C26H24N4O2/c1-18-3-7-20(8-4-18)16-27-30-26(31)25-15-24(28-29-25)22-11-13-23(14-12-22)32-17-21-9-5-19(2)6-10-21/h3-16H,17H2,1-2H3,(H,28,29)(H,30,31)/b27-16+

InChIKey

UMOJSWQWBWBYOO-JVWAILMASA-N

Compound name

3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(E)-(4-methylphenyl)methylideneamino]-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]+	425.197176	203.8
[M+Na]+	447.179118	209.3
[M-H]-	423.182624	214.1
[M+NH4]+	442.223723	211.3
[M+K]+	463.153058	202.0
[M+H-H2O]+	407.187160	191.4
[M+HCOO]-	469.188101	226.4
[M+CH3COO]-	483.203751	212.2
[M+Na-2H]-	445.164566	204.9
[M]+	424.18935142	204.2
[M]-	424.19044858	204.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.197176

203.8

[M+Na]+

447.179118

209.3

[M-H]-

423.182624

214.1

[M+NH4]+

442.223723

211.3

[M+K]+

463.153058

202.0

[M+H-H2O]+

407.187160

191.4

[M+HCOO]-

469.188101

226.4

[M+CH3COO]-

483.203751

212.2

[M+Na-2H]-

445.164566

204.9

[M]+

424.18935142

204.2

[M]-

424.19044858

204.2

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

634896-75-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe