CID 56604881

Ml318

Structural Information

Molecular Formula
C14H8F4N2
SMILES
C1=CC(=NC(=C1)C(F)(F)F)C(C#N)C2=CC=C(C=C2)F
InChI
InChI=1S/C14H8F4N2/c15-10-6-4-9(5-7-10)11(8-19)12-2-1-3-13(20-12)14(16,17)18/h1-7,11H
InChIKey
DXQNDKQUHKVTTC-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-2-[6-(trifluoromethyl)pyridin-2-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

280.06235 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.06963 157.4
[M+Na]+ 303.05157 167.8
[M-H]- 279.05507 156.5
[M+NH4]+ 298.09617 169.9
[M+K]+ 319.02551 161.6
[M+H-H2O]+ 263.05961 139.8
[M+HCOO]- 325.06055 170.4
[M+CH3COO]- 339.07620 209.9
[M+Na-2H]- 301.03702 160.5
[M]+ 280.06180 146.9
[M]- 280.06290 146.9
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

No patent data available for this compound.