302918-66-7 (C25H22N4O4)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1O)/C=N/NC(=O)C2=CC(=NN2)C3=CC=C(C=C3)OCC4=CC=CC=C4

InChI

InChI=1S/C25H22N4O4/c1-32-23-9-5-8-19(24(23)30)15-26-29-25(31)22-14-21(27-28-22)18-10-12-20(13-11-18)33-16-17-6-3-2-4-7-17/h2-15,30H,16H2,1H3,(H,27,28)(H,29,31)/b26-15+

InChIKey

FSWIAXMMAFCICC-CVKSISIWSA-N

Compound name

N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-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]+	443.171376	203.4
[M+Na]+	465.153318	208.2
[M-H]-	441.156824	212.6
[M+NH4]+	460.197923	209.2
[M+K]+	481.127258	202.1
[M+H-H2O]+	425.161360	191.2
[M+HCOO]-	487.162301	225.1
[M+CH3COO]-	501.177951	231.0
[M+Na-2H]-	463.138766	205.2
[M]+	442.16355142	204.4
[M]-	442.16464858	204.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.171376

203.4

[M+Na]+

465.153318

208.2

[M-H]-

441.156824

212.6

[M+NH4]+

460.197923

209.2

[M+K]+

481.127258

202.1

[M+H-H2O]+

425.161360

191.2

[M+HCOO]-

487.162301

225.1

[M+CH3COO]-

501.177951

231.0

[M+Na-2H]-

463.138766

205.2

[M]+

442.16355142

204.4

[M]-

442.16464858

204.4

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

302918-66-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe