CID 3054981

Pyridine, 1,2,3,6-tetrahydro-5-(3-(trifluoromethyl)phenyl)-, hydrochloride

Structural Information

Molecular Formula
C12H12F3N
SMILES
C1CNCC(=C1)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H12F3N/c13-12(14,15)11-5-1-3-9(7-11)10-4-2-6-16-8-10/h1,3-5,7,16H,2,6,8H2
InChIKey
JINDKOVXZGVBGY-UHFFFAOYSA-N
Compound name
5-[3-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

227.09218 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.099456 147.7
[M+Na]+ 250.081398 154.4
[M-H]- 226.084904 147.2
[M+NH4]+ 245.126003 163.4
[M+K]+ 266.055338 149.3
[M+H-H2O]+ 210.089440 137.9
[M+HCOO]- 272.090381 162.2
[M+CH3COO]- 286.106031 185.8
[M+Na-2H]- 248.066846 152.4
[M]+ 227.09163142 138.2
[M]- 227.09272858 138.2
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