PubChemLite - Tigolaner (C21H13ClF8N6O)

Structural Information

Molecular Formula

SMILES

CN1C(=C(C(=N1)C(C(F)(F)F)(F)F)C(F)(F)F)N2C=C(C=N2)C3=CC(=C(C=C3)Cl)C(=O)NC4(CC4)C#N

InChI

InChI=1S/C21H13ClF8N6O/c1-35-17(14(20(25,26)27)15(34-35)19(23,24)21(28,29)30)36-8-11(7-32-36)10-2-3-13(22)12(6-10)16(37)33-18(9-31)4-5-18/h2-3,6-8H,4-5H2,1H3,(H,33,37)

InChIKey

TVAJZOVLQZNNCJ-UHFFFAOYSA-N

Compound name

2-chloro-N-(1-cyanocyclopropyl)-5-[1-[2-methyl-5-(1,1,2,2,2-pentafluoroethyl)-4-(trifluoromethyl)pyrazol-3-yl]pyrazol-4-yl]benzamide

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]+	553.07845	196.1
[M+Na]+	575.06039	212.3
[M-H]-	551.06389	195.0
[M+NH4]+	570.10499	197.9
[M+K]+	591.03433	200.1
[M+H-H2O]+	535.06843	178.1
[M+HCOO]-	597.06937	199.7
[M+CH3COO]-	611.08502	250.9
[M+Na-2H]-	573.04584	195.9
[M]+	552.07062	190.5
[M]-	552.07172	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.07845

196.1

[M+Na]+

575.06039

212.3

[M-H]-

551.06389

195.0

[M+NH4]+

570.10499

197.9

[M+K]+

591.03433

200.1

[M+H-H2O]+

535.06843

178.1

[M+HCOO]-

597.06937

199.7

[M+CH3COO]-

611.08502

250.9

[M+Na-2H]-

573.04584

195.9

[M]+

552.07062

190.5

[M]-

552.07172

190.5

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

Tigolaner

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe