CID 3045655

1-(2-cyanoethyl)-1-methyl-4-(3-(trifluoromethyl)phenyl)piperazinium iodide

Structural Information

Molecular Formula
C15H19F3N3
SMILES
C[N+]1(CCN(CC1)C2=CC=CC(=C2)C(F)(F)F)CCC#N
InChI
InChI=1S/C15H19F3N3/c1-21(9-3-6-19)10-7-20(8-11-21)14-5-2-4-13(12-14)15(16,17)18/h2,4-5,12H,3,7-11H2,1H3/q+1
InChIKey
YWZPGMKSNBFNLJ-UHFFFAOYSA-N
Compound name
3-[1-methyl-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1531 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.16038 163.0
[M+Na]+ 321.14232 171.3
[M-H]- 297.14582 161.7
[M+NH4]+ 316.18692 175.5
[M+K]+ 337.11626 160.1
[M+H-H2O]+ 281.15036 148.4
[M+HCOO]- 343.15130 172.3
[M+CH3COO]- 357.16695 206.3
[M+Na-2H]- 319.12777 168.2
[M]+ 298.15255 150.0
[M]- 298.15365 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.