CID 77847513

Tigolaner

Structural Information

Molecular Formula
C21H13ClF8N6O
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

compound 2d structure
3
Annotation Hits

0
References

1608
Patents

552.07117 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.07845 196.0
[M+Na]+ 575.06039 198.8
[M+NH4]+ 570.10499 194.3
[M+K]+ 591.03433 196.1
[M-H]- 551.06389 189.0
[M+Na-2H]- 573.04584 196.0
[M]+ 552.07062 194.3
[M]- 552.07172 194.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe