PubChemLite - 303104-72-5 (C29H24N4O2)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=O)C1=CC(=NN1)C2=CC=C(C=C2)OCC3=CC=CC=C3)/C4=CC=CC5=CC=CC=C54

InChI

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

InChIKey

XDXKDJJAQNLQJD-TWKHWXDSSA-N

Compound name

N-[(E)-1-naphthalen-1-ylethylideneamino]-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]+	461.19718	210.3
[M+Na]+	483.17912	215.1
[M-H]-	459.18262	221.0
[M+NH4]+	478.22372	216.5
[M+K]+	499.15306	207.4
[M+H-H2O]+	443.18716	197.4
[M+HCOO]-	505.18810	231.5
[M+CH3COO]-	519.20375	217.8
[M+Na-2H]-	481.16457	213.5
[M]+	460.18935	210.6
[M]-	460.19045	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.19718

210.3

[M+Na]+

483.17912

215.1

[M-H]-

459.18262

221.0

[M+NH4]+

478.22372

216.5

[M+K]+

499.15306

207.4

[M+H-H2O]+

443.18716

197.4

[M+HCOO]-

505.18810

231.5

[M+CH3COO]-

519.20375

217.8

[M+Na-2H]-

481.16457

213.5

[M]+

460.18935

210.6

[M]-

460.19045

210.6

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

303104-72-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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