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

8
Patents

227.09218 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09946 147.7
[M+Na]+ 250.08140 154.4
[M-H]- 226.08490 147.2
[M+NH4]+ 245.12600 163.4
[M+K]+ 266.05534 149.3
[M+H-H2O]+ 210.08944 137.9
[M+HCOO]- 272.09038 162.2
[M+CH3COO]- 286.10603 185.8
[M+Na-2H]- 248.06685 152.4
[M]+ 227.09163 138.2
[M]- 227.09273 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