CID 135289798

3-ethynyl-2-(trifluoromethyl)pyridine

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

171.02959 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.036866 127.8
[M+Na]+ 194.018808 139.0
[M-H]- 170.022314 125.1
[M+NH4]+ 189.063413 144.6
[M+K]+ 209.992748 135.2
[M+H-H2O]+ 154.026850 113.6
[M+HCOO]- 216.027791 141.3
[M+CH3COO]- 230.043441 186.9
[M+Na-2H]- 192.004256 133.7
[M]+ 171.02904142 118.3
[M]- 171.03013858 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