PubChemLite - Pyrazole derivative 8 (C22H18Cl2F4N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1(F)F)NC(=O)C2=NN(C(=C2OC(F)F)C3=CC=C(C=C3)Cl)C4=CC=CC=C4Cl

InChI

InChI=1S/C22H18Cl2F4N4O2/c23-14-7-5-13(6-8-14)18-19(34-21(25)26)17(29-32(18)16-4-2-1-3-15(16)24)20(33)30-31-11-9-22(27,28)10-12-31/h1-8,21H,9-12H2,(H,30,33)

InChIKey

UTHOXBJQLSAVTJ-UHFFFAOYSA-N

Compound name

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(difluoromethoxy)-N-(4,4-difluoropiperidin-1-yl)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]+	517.08158	209.5
[M+Na]+	539.06352	218.2
[M-H]-	515.06702	212.6
[M+NH4]+	534.10812	216.0
[M+K]+	555.03746	209.6
[M+H-H2O]+	499.07156	194.8
[M+HCOO]-	561.07250	212.2
[M+CH3COO]-	575.08815	215.5
[M+Na-2H]-	537.04897	204.6
[M]+	516.07375	207.4
[M]-	516.07485	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.08158

209.5

[M+Na]+

539.06352

218.2

[M-H]-

515.06702

212.6

[M+NH4]+

534.10812

216.0

[M+K]+

555.03746

209.6

[M+H-H2O]+

499.07156

194.8

[M+HCOO]-

561.07250

212.2

[M+CH3COO]-

575.08815

215.5

[M+Na-2H]-

537.04897

204.6

[M]+

516.07375

207.4

[M]-

516.07485

207.4

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

Pyrazole derivative 8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe