PubChemLite - 634896-56-3 (C29H24N4O2)

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=CC5=CC=CC=C54

InChI

InChI=1S/C29H24N4O2/c1-20-9-11-21(12-10-20)19-35-25-15-13-23(14-16-25)27-17-28(32-31-27)29(34)33-30-18-24-7-4-6-22-5-2-3-8-26(22)24/h2-18H,19H2,1H3,(H,31,32)(H,33,34)/b30-18+

InChIKey

ZUJYLJASRSTVOL-UXHLAJHPSA-N

Compound name

3-[4-[(4-methylphenyl)methoxy]phenyl]-N-[(E)-naphthalen-1-ylmethylideneamino]-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]+	461.19718	211.6
[M+Na]+	483.17912	217.8
[M-H]-	459.18262	222.7
[M+NH4]+	478.22372	218.3
[M+K]+	499.15306	209.4
[M+H-H2O]+	443.18716	198.6
[M+HCOO]-	505.18810	233.8
[M+CH3COO]-	519.20375	219.5
[M+Na-2H]-	481.16457	215.0
[M]+	460.18935	212.9
[M]-	460.19045	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.19718

211.6

[M+Na]+

483.17912

217.8

[M-H]-

459.18262

222.7

[M+NH4]+

478.22372

218.3

[M+K]+

499.15306

209.4

[M+H-H2O]+

443.18716

198.6

[M+HCOO]-

505.18810

233.8

[M+CH3COO]-

519.20375

219.5

[M+Na-2H]-

481.16457

215.0

[M]+

460.18935

212.9

[M]-

460.19045

212.9

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

634896-56-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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