CID 4166967

219986-64-8

Structural Information

Molecular Formula
C11H9F3N2
SMILES
CC1=CC=C(C=C1)C2=NNC(=C2)C(F)(F)F
InChI
InChI=1S/C11H9F3N2/c1-7-2-4-8(5-3-7)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKey
NQEFIPVOJGJVRG-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)-5-(trifluoromethyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

33
Patents

226.07178 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.07906 151.4
[M+Na]+ 249.06100 161.4
[M+NH4]+ 244.10560 156.8
[M+K]+ 265.03494 157.4
[M-H]- 225.06450 148.9
[M+Na-2H]- 247.04645 156.7
[M]+ 226.07123 151.8
[M]- 226.07233 151.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe