PubChemLite - 303106-27-6 (C26H24N4O3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC2=CC=CC=C2C3=NNC(=C3)C(=O)N/N=C/C4=CC=C(C=C4)OC

InChI

InChI=1S/C26H24N4O3/c1-18-7-9-20(10-8-18)17-33-25-6-4-3-5-22(25)23-15-24(29-28-23)26(31)30-27-16-19-11-13-21(32-2)14-12-19/h3-16H,17H2,1-2H3,(H,28,29)(H,30,31)/b27-16+

InChIKey

KVCZYWQWGRZIAB-JVWAILMASA-N

Compound name

N-[(E)-(4-methoxyphenyl)methylideneamino]-3-[2-[(4-methylphenyl)methoxy]phenyl]-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]+	441.19212	206.2
[M+Na]+	463.17406	211.4
[M-H]-	439.17756	216.5
[M+NH4]+	458.21866	212.9
[M+K]+	479.14800	204.9
[M+H-H2O]+	423.18210	193.6
[M+HCOO]-	485.18304	228.9
[M+CH3COO]-	499.19869	233.7
[M+Na-2H]-	461.15951	207.5
[M]+	440.18429	207.9
[M]-	440.18539	207.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.19212

206.2

[M+Na]+

463.17406

211.4

[M-H]-

439.17756

216.5

[M+NH4]+

458.21866

212.9

[M+K]+

479.14800

204.9

[M+H-H2O]+

423.18210

193.6

[M+HCOO]-

485.18304

228.9

[M+CH3COO]-

499.19869

233.7

[M+Na-2H]-

461.15951

207.5

[M]+

440.18429

207.9

[M]-

440.18539

207.9

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

303106-27-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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