Imidazole derivative 4 (C24H15Cl3F3N7O)

Structural Information

Molecular Formula

SMILES

C1CC1(C2=NN=C(O2)C3=C(N(C(=N3)C4=C(C=C(C=C4)Cl)Cl)C5=CC=C(C=C5)Cl)CN6C=NC=N6)C(F)(F)F

InChI

InChI=1S/C24H15Cl3F3N7O/c25-13-1-4-15(5-2-13)37-18(10-36-12-31-11-32-36)19(33-20(37)16-6-3-14(26)9-17(16)27)21-34-35-22(38-21)23(7-8-23)24(28,29)30/h1-6,9,11-12H,7-8,10H2

InChIKey

UFJZESYUYSJRPI-UHFFFAOYSA-N

Compound name

2-[1-(4-chlorophenyl)-2-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)imidazol-4-yl]-5-[1-(trifluoromethyl)cyclopropyl]-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]+	580.042876	217.0
[M+Na]+	602.024818	230.2
[M-H]-	578.028324	223.0
[M+NH4]+	597.069423	214.4
[M+K]+	617.998758	221.5
[M+H-H2O]+	562.032860	201.1
[M+HCOO]-	624.033801	215.7
[M+CH3COO]-	638.049451	222.2
[M+Na-2H]-	600.010266	210.2
[M]+	579.03505142	223.4
[M]-	579.03614858	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

580.042876

217.0

[M+Na]+

602.024818

230.2

[M-H]-

578.028324

223.0

[M+NH4]+

597.069423

214.4

[M+K]+

617.998758

221.5

[M+H-H2O]+

562.032860

201.1

[M+HCOO]-

624.033801

215.7

[M+CH3COO]-

638.049451

222.2

[M+Na-2H]-

600.010266

210.2

[M]+

579.03505142

223.4

[M]-

579.03614858

223.4

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

Imidazole derivative 4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe