PubChemLite - 307975-66-2 (C26H22N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)COC2=CC=C(C=C2)C3=NNC(=C3)C(=O)N/N=C/C=C/C4=CC=CC=C4

InChI

InChI=1S/C26H22N4O2/c31-26(30-27-17-7-12-20-8-3-1-4-9-20)25-18-24(28-29-25)22-13-15-23(16-14-22)32-19-21-10-5-2-6-11-21/h1-18H,19H2,(H,28,29)(H,30,31)/b12-7+,27-17+

InChIKey

PLEPNAMLRSFPIC-NKTNOWENSA-N

Compound name

3-(4-phenylmethoxyphenyl)-N-[(E)-[(E)-3-phenylprop-2-enylidene]amino]-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]+	423.18158	201.3
[M+Na]+	445.16352	205.3
[M-H]-	421.16702	210.7
[M+NH4]+	440.20812	208.2
[M+K]+	461.13746	197.3
[M+H-H2O]+	405.17156	188.5
[M+HCOO]-	467.17250	224.0
[M+CH3COO]-	481.18815	209.1
[M+Na-2H]-	443.14897	203.9
[M]+	422.17375	200.0
[M]-	422.17485	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

423.18158

201.3

[M+Na]+

445.16352

205.3

[M-H]-

421.16702

210.7

[M+NH4]+

440.20812

208.2

[M+K]+

461.13746

197.3

[M+H-H2O]+

405.17156

188.5

[M+HCOO]-

467.17250

224.0

[M+CH3COO]-

481.18815

209.1

[M+Na-2H]-

443.14897

203.9

[M]+

422.17375

200.0

[M]-

422.17485

200.0

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

307975-66-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe