PubChemLite - 307975-92-4 (C27H24N4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1/C=C/C=N/NC(=O)C2=CC(=NN2)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C27H24N4O3/c1-33-26-12-6-5-10-22(26)11-7-17-28-31-27(32)25-18-24(29-30-25)21-13-15-23(16-14-21)34-19-20-8-3-2-4-9-20/h2-18H,19H2,1H3,(H,29,30)(H,31,32)/b11-7+,28-17+

InChIKey

GWGVJSQNTXMJST-SUOQOJQUSA-N

Compound name

N-[(E)-[(E)-3-(2-methoxyphenyl)prop-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]+	453.19212	209.1
[M+Na]+	475.17406	213.2
[M-H]-	451.17756	218.8
[M+NH4]+	470.21866	214.9
[M+K]+	491.14800	205.9
[M+H-H2O]+	435.18210	196.1
[M+HCOO]-	497.18304	231.6
[M+CH3COO]-	511.19869	234.1
[M+Na-2H]-	473.15951	210.6
[M]+	452.18429	209.8
[M]-	452.18539	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19212

209.1

[M+Na]+

475.17406

213.2

[M-H]-

451.17756

218.8

[M+NH4]+

470.21866

214.9

[M+K]+

491.14800

205.9

[M+H-H2O]+

435.18210

196.1

[M+HCOO]-

497.18304

231.6

[M+CH3COO]-

511.19869

234.1

[M+Na-2H]-

473.15951

210.6

[M]+

452.18429

209.8

[M]-

452.18539

209.8

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

307975-92-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe