PubChemLite - 634897-54-4 (C25H21ClN4O3)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)/C=N/NC(=O)C2=CC(=NN2)C3=CC=C(C=C3)OCC4=CC=CC=C4Cl

InChI

InChI=1S/C25H21ClN4O3/c1-32-21-7-4-5-17(13-21)15-27-30-25(31)24-14-23(28-29-24)18-9-11-20(12-10-18)33-16-19-6-2-3-8-22(19)26/h2-15H,16H2,1H3,(H,28,29)(H,30,31)/b27-15+

InChIKey

ZEAKGFNIYZSEIS-JFLMPSFJSA-N

Compound name

3-[4-[(2-chlorophenyl)methoxy]phenyl]-N-[(E)-(3-methoxyphenyl)methylideneamino]-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]+	461.13750	209.3
[M+Na]+	483.11944	215.7
[M-H]-	459.12294	219.5
[M+NH4]+	478.16404	216.2
[M+K]+	499.09338	208.1
[M+H-H2O]+	443.12748	197.1
[M+HCOO]-	505.12842	227.7
[M+CH3COO]-	519.14407	217.5
[M+Na-2H]-	481.10489	210.5
[M]+	460.12967	213.2
[M]-	460.13077	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.13750

209.3

[M+Na]+

483.11944

215.7

[M-H]-

459.12294

219.5

[M+NH4]+

478.16404

216.2

[M+K]+

499.09338

208.1

[M+H-H2O]+

443.12748

197.1

[M+HCOO]-

505.12842

227.7

[M+CH3COO]-

519.14407

217.5

[M+Na-2H]-

481.10489

210.5

[M]+

460.12967

213.2

[M]-

460.13077

213.2

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

634897-54-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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