CID 71299623

2-ethynyl-5-(trifluoromethyl)pyridine

Structural Information

Molecular Formula
C8H4F3N
SMILES
C#CC1=NC=C(C=C1)C(F)(F)F
InChI
InChI=1S/C8H4F3N/c1-2-7-4-3-6(5-12-7)8(9,10)11/h1,3-5H
InChIKey
PISOZFXTSONWKH-UHFFFAOYSA-N
Compound name
2-ethynyl-5-(trifluoromethyl)pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

171.02959 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.03687 127.8
[M+Na]+ 194.01881 139.0
[M-H]- 170.02231 125.1
[M+NH4]+ 189.06341 144.6
[M+K]+ 209.99275 135.2
[M+H-H2O]+ 154.02685 113.6
[M+HCOO]- 216.02779 141.3
[M+CH3COO]- 230.04344 186.9
[M+Na-2H]- 192.00426 133.7
[M]+ 171.02904 118.3
[M]- 171.03014 118.3
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