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

9
Patents

247.06088 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.068156 152.7
[M+Na]+ 270.050098 163.4
[M-H]- 246.053604 151.7
[M+NH4]+ 265.094703 166.3
[M+K]+ 286.024038 156.1
[M+H-H2O]+ 230.058140 136.5
[M+HCOO]- 292.059081 165.5
[M+CH3COO]- 306.074731 197.9
[M+Na-2H]- 268.035546 157.3
[M]+ 247.06033142 142.5
[M]- 247.06142858 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