CID 85879350

Ns00114948

Structural Information

Molecular Formula
C13H12F3N2
SMILES
C1=CN=CC=C1C2=CC=[N+](C=C2)CCC(F)(F)F
InChI
InChI=1S/C13H12F3N2/c14-13(15,16)5-10-18-8-3-12(4-9-18)11-1-6-17-7-2-11/h1-4,6-9H,5,10H2/q+1
InChIKey
RNZRIVNEOXCIKB-UHFFFAOYSA-N
Compound name
4-pyridin-4-yl-1-(3,3,3-trifluoropropyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.09526 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.10254 155.1
[M+Na]+ 276.08448 163.6
[M-H]- 252.08798 155.4
[M+NH4]+ 271.12908 169.0
[M+K]+ 292.05842 153.1
[M+H-H2O]+ 236.09252 146.5
[M+HCOO]- 298.09346 171.9
[M+CH3COO]- 312.10911 187.0
[M+Na-2H]- 274.06993 164.2
[M]+ 253.09471 150.0
[M]- 253.09581 150.0
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

No patent data available for this compound.