CID 43138549

4-(3,5-dimethyl-1h-pyrazol-1-yl)-2-(trifluoromethyl)benzonitrile

Structural Information

Molecular Formula
C13H10F3N3
SMILES
CC1=CC(=NN1C2=CC(=C(C=C2)C#N)C(F)(F)F)C
InChI
InChI=1S/C13H10F3N3/c1-8-5-9(2)19(18-8)11-4-3-10(7-17)12(6-11)13(14,15)16/h3-6H,1-2H3
InChIKey
DTBSPBRLAFAIOA-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylpyrazol-1-yl)-2-(trifluoromethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

265.08267 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.08995 153.3
[M+Na]+ 288.07189 165.5
[M-H]- 264.07539 153.1
[M+NH4]+ 283.11649 167.5
[M+K]+ 304.04583 160.1
[M+H-H2O]+ 248.07993 136.4
[M+HCOO]- 310.08087 167.9
[M+CH3COO]- 324.09652 208.4
[M+Na-2H]- 286.05734 155.1
[M]+ 265.08212 146.0
[M]- 265.08322 146.0
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.