PubChemLite - Chembl605313 (C24H18Cl2FN5O)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N2C(=C(C(=N2)C(=O)NC3=CC=C(C=C3)F)CC(=N)N)C4=CC=C(C=C4)Cl)Cl

InChI

InChI=1S/C24H18Cl2FN5O/c25-15-7-5-14(6-8-15)23-18(13-21(28)29)22(24(33)30-17-11-9-16(27)10-12-17)31-32(23)20-4-2-1-3-19(20)26/h1-12H,13H2,(H3,28,29)(H,30,33)

InChIKey

QWOVGBHZFLBBHN-UHFFFAOYSA-N

Compound name

4-(2-amino-2-iminoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-(4-fluorophenyl)pyrazole-3-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]+	482.09453	213.5
[M+Na]+	504.07647	221.8
[M-H]-	480.07997	221.9
[M+NH4]+	499.12107	220.2
[M+K]+	520.05041	212.2
[M+H-H2O]+	464.08451	201.9
[M+HCOO]-	526.08545	225.3
[M+CH3COO]-	540.10110	220.9
[M+Na-2H]-	502.06192	210.9
[M]+	481.08670	214.4
[M]-	481.08780	214.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.09453

213.5

[M+Na]+

504.07647

221.8

[M-H]-

480.07997

221.9

[M+NH4]+

499.12107

220.2

[M+K]+

520.05041

212.2

[M+H-H2O]+

464.08451

201.9

[M+HCOO]-

526.08545

225.3

[M+CH3COO]-

540.10110

220.9

[M+Na-2H]-

502.06192

210.9

[M]+

481.08670

214.4

[M]-

481.08780

214.4

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

Chembl605313

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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