PubChemLite - 307975-65-1 (C27H24N4O2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H24N4O2/c1-20(16-21-8-4-2-5-9-21)18-28-31-27(32)26-17-25(29-30-26)23-12-14-24(15-13-23)33-19-22-10-6-3-7-11-22/h2-18H,19H2,1H3,(H,29,30)(H,31,32)/b20-16+,28-18+

InChIKey

OUZZJUBODXWFSZ-FHUHYOMBSA-N

Compound name

N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-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]+	437.19718	205.9
[M+Na]+	459.17912	209.1
[M-H]-	435.18262	215.3
[M+NH4]+	454.22372	212.2
[M+K]+	475.15306	201.6
[M+H-H2O]+	419.18716	193.2
[M+HCOO]-	481.18810	227.3
[M+CH3COO]-	495.20375	213.2
[M+Na-2H]-	457.16457	207.0
[M]+	436.18935	204.4
[M]-	436.19045	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.19718

205.9

[M+Na]+

459.17912

209.1

[M-H]-

435.18262

215.3

[M+NH4]+

454.22372

212.2

[M+K]+

475.15306

201.6

[M+H-H2O]+

419.18716

193.2

[M+HCOO]-

481.18810

227.3

[M+CH3COO]-

495.20375

213.2

[M+Na-2H]-

457.16457

207.0

[M]+

436.18935

204.4

[M]-

436.19045

204.4

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

307975-65-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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