PubChemLite - Pyrazole derivative 38 (C26H19Cl2N5O2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N2C(=C(C(=N2)C(=O)NCC3=CC=C(C=C3)C#N)CC(=O)N)C4=CC=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H19Cl2N5O2/c27-19-11-9-18(10-12-19)25-20(13-23(30)34)24(32-33(25)22-4-2-1-3-21(22)28)26(35)31-15-17-7-5-16(14-29)6-8-17/h1-12H,13,15H2,(H2,30,34)(H,31,35)

InChIKey

XBSLPZFPNMDPEG-UHFFFAOYSA-N

Compound name

4-(2-amino-2-oxoethyl)-1-(2-chlorophenyl)-5-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]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]+	504.09886	226.5
[M+Na]+	526.08080	236.4
[M-H]-	502.08430	232.3
[M+NH4]+	521.12540	231.0
[M+K]+	542.05474	225.4
[M+H-H2O]+	486.08884	208.9
[M+HCOO]-	548.08978	234.3
[M+CH3COO]-	562.10543	231.4
[M+Na-2H]-	524.06625	221.6
[M]+	503.09103	224.1
[M]-	503.09213	224.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.09886

226.5

[M+Na]+

526.08080

236.4

[M-H]-

502.08430

232.3

[M+NH4]+

521.12540

231.0

[M+K]+

542.05474

225.4

[M+H-H2O]+

486.08884

208.9

[M+HCOO]-

548.08978

234.3

[M+CH3COO]-

562.10543

231.4

[M+Na-2H]-

524.06625

221.6

[M]+

503.09103

224.1

[M]-

503.09213

224.1

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

Pyrazole derivative 38

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe