CID 67441579

4-{2-[4-(trifluoromethyl)phenyl]ethynyl}pyridine

Structural Information

Molecular Formula
C14H8F3N
SMILES
C1=CC(=CC=C1C#CC2=CC=NC=C2)C(F)(F)F
InChI
InChI=1S/C14H8F3N/c15-14(16,17)13-5-3-11(4-6-13)1-2-12-7-9-18-10-8-12/h3-10H
InChIKey
DKQIIFFOHRQLMQ-UHFFFAOYSA-N
Compound name
4-[2-[4-(trifluoromethyl)phenyl]ethynyl]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

247.06088 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.06816 152.7
[M+Na]+ 270.05010 163.4
[M-H]- 246.05360 151.7
[M+NH4]+ 265.09470 166.3
[M+K]+ 286.02404 156.1
[M+H-H2O]+ 230.05814 136.5
[M+HCOO]- 292.05908 165.5
[M+CH3COO]- 306.07473 197.9
[M+Na-2H]- 268.03555 157.3
[M]+ 247.06033 142.5
[M]- 247.06143 142.5
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

patents stripe