PubChemLite - Pyrazole derivative 29 (C25H26Cl3N5)

Structural Information

Molecular Formula

SMILES

CCC(C)C1=NC(=NN1C(C)C)C2=NN(C(=C2C)C3=CC=C(C=C3)Cl)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C25H26Cl3N5/c1-6-15(4)25-29-24(31-32(25)14(2)3)22-16(5)23(17-7-9-18(26)10-8-17)33(30-22)21-12-11-19(27)13-20(21)28/h7-15H,6H2,1-5H3

InChIKey

WWSDQOOUHRYSSK-UHFFFAOYSA-N

Compound name

5-butan-2-yl-3-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]-1-propan-2-yl-1,2,4-triazole

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]+	502.13265	216.9
[M+Na]+	524.11459	228.4
[M-H]-	500.11809	222.6
[M+NH4]+	519.15919	222.7
[M+K]+	540.08853	219.1
[M+H-H2O]+	484.12263	203.9
[M+HCOO]-	546.12357	218.5
[M+CH3COO]-	560.13922	224.0
[M+Na-2H]-	522.10004	208.3
[M]+	501.12482	224.9
[M]-	501.12592	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

502.13265

216.9

[M+Na]+

524.11459

228.4

[M-H]-

500.11809

222.6

[M+NH4]+

519.15919

222.7

[M+K]+

540.08853

219.1

[M+H-H2O]+

484.12263

203.9

[M+HCOO]-

546.12357

218.5

[M+CH3COO]-

560.13922

224.0

[M+Na-2H]-

522.10004

208.3

[M]+

501.12482

224.9

[M]-

501.12592

224.9

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

Pyrazole derivative 29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe