CID 134711

Cm 57493 hydrochloride

Structural Information

Molecular Formula
C15H15F3N2
SMILES
C1CN(CC=C1C2=CC(=CC=C2)C(F)(F)F)CCC#N
InChI
InChI=1S/C15H15F3N2/c16-15(17,18)14-4-1-3-13(11-14)12-5-9-20(10-6-12)8-2-7-19/h1,3-5,11H,2,6,8-10H2
InChIKey
XVBCZSYHUGVSIB-UHFFFAOYSA-N
Compound name
3-[4-[3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

15
Patents

280.11874 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.12602 160.0
[M+Na]+ 303.10796 168.6
[M-H]- 279.11146 159.7
[M+NH4]+ 298.15256 172.7
[M+K]+ 319.08190 162.4
[M+H-H2O]+ 263.11600 143.2
[M+HCOO]- 325.11694 172.2
[M+CH3COO]- 339.13259 210.0
[M+Na-2H]- 301.09341 162.6
[M]+ 280.11819 149.1
[M]- 280.11929 149.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe