CID 4166967

948293-46-7

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

40
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 145.1
[M+Na]+ 249.06100 155.1
[M-H]- 225.06450 144.6
[M+NH4]+ 244.10560 161.9
[M+K]+ 265.03494 150.0
[M+H-H2O]+ 209.06904 135.3
[M+HCOO]- 271.06998 162.4
[M+CH3COO]- 285.08563 185.9
[M+Na-2H]- 247.04645 149.2
[M]+ 226.07123 140.0
[M]- 226.07233 140.0
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