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

46
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.