PubChemLite - 303107-91-7 (C24H19ClN4O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H19ClN4O3/c25-19-8-4-16(5-9-19)15-32-21-10-6-18(7-11-21)22-13-23(28-27-22)24(31)29-26-14-17-2-1-3-20(30)12-17/h1-14,30H,15H2,(H,27,28)(H,29,31)/b26-14+

InChIKey

BCHWVBGRKDCQFB-VULFUBBASA-N

Compound name

3-[4-[(4-chlorophenyl)methoxy]phenyl]-N-[(E)-(3-hydroxyphenyl)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]+	447.12184	204.2
[M+Na]+	469.10378	210.7
[M-H]-	445.10728	213.3
[M+NH4]+	464.14838	211.0
[M+K]+	485.07772	202.6
[M+H-H2O]+	429.11182	192.7
[M+HCOO]-	491.11276	221.6
[M+CH3COO]-	505.12841	212.3
[M+Na-2H]-	467.08923	205.7
[M]+	446.11401	206.1
[M]-	446.11511	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

447.12184

204.2

[M+Na]+

469.10378

210.7

[M-H]-

445.10728

213.3

[M+NH4]+

464.14838

211.0

[M+K]+

485.07772

202.6

[M+H-H2O]+

429.11182

192.7

[M+HCOO]-

491.11276

221.6

[M+CH3COO]-

505.12841

212.3

[M+Na-2H]-

467.08923

205.7

[M]+

446.11401

206.1

[M]-

446.11511

206.1

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

303107-91-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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