PubChemLite - Pyrazole derivative 26 (C25H17Cl3F3N7O)

Structural Information

Molecular Formula

SMILES

C1CC(C1)(C2=NN=C(O2)C3=NN(C(=C3CN4C=NC=N4)C5=CC=C(C=C5)Cl)C6=C(C=C(C=C6)Cl)Cl)C(F)(F)F

InChI

InChI=1S/C25H17Cl3F3N7O/c26-15-4-2-14(3-5-15)21-17(11-37-13-32-12-33-37)20(36-38(21)19-7-6-16(27)10-18(19)28)22-34-35-23(39-22)24(8-1-9-24)25(29,30)31/h2-7,10,12-13H,1,8-9,11H2

InChIKey

MXDYVLWGDAKEMQ-UHFFFAOYSA-N

Compound name

2-[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-(1,2,4-triazol-1-ylmethyl)pyrazol-3-yl]-5-[1-(trifluoromethyl)cyclobutyl]-1,3,4-oxadiazole

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]+	594.05848	210.5
[M+Na]+	616.04042	222.1
[M-H]-	592.04392	216.7
[M+NH4]+	611.08502	206.5
[M+K]+	632.01436	216.4
[M+H-H2O]+	576.04846	189.5
[M+HCOO]-	638.04940	207.4
[M+CH3COO]-	652.06505	216.0
[M+Na-2H]-	614.02587	204.0
[M]+	593.05065	222.4
[M]-	593.05175	222.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

594.05848

210.5

[M+Na]+

616.04042

222.1

[M-H]-

592.04392

216.7

[M+NH4]+

611.08502

206.5

[M+K]+

632.01436

216.4

[M+H-H2O]+

576.04846

189.5

[M+HCOO]-

638.04940

207.4

[M+CH3COO]-

652.06505

216.0

[M+Na-2H]-

614.02587

204.0

[M]+

593.05065

222.4

[M]-

593.05175

222.4

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

Pyrazole derivative 26

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe