PubChemLite - Chembl469765 (C27H21Cl3N6O2)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN=C(O1)C2=NN(C(=C2C(=O)NC3=CC=CC=N3)C4=CC=C(C=C4)Cl)C5=C(C=C(C=C5)Cl)Cl

InChI

InChI=1S/C27H21Cl3N6O2/c1-27(2,3)26-34-33-25(38-26)22-21(24(37)32-20-6-4-5-13-31-20)23(15-7-9-16(28)10-8-15)36(35-22)19-12-11-17(29)14-18(19)30/h4-14H,1-3H3,(H,31,32,37)

InChIKey

UGTKDMCWCRRUHZ-UHFFFAOYSA-N

Compound name

3-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-N-pyridin-2-ylpyrazole-4-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]+	567.08644	232.8
[M+Na]+	589.06838	251.3
[M+NH4]+	584.11298	237.8
[M+K]+	605.04232	245.6
[M-H]-	565.07188	240.5
[M+Na-2H]-	587.05383	242.7
[M]+	566.07861	238.7
[M]-	566.07971	238.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.08644

232.8

[M+Na]+

589.06838

251.3

[M+NH4]+

584.11298

237.8

[M+K]+

605.04232

245.6

[M-H]-

565.07188

240.5

[M+Na-2H]-

587.05383

242.7

[M]+

566.07861

238.7

[M]-

566.07971

238.7

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

Chembl469765

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe