CID 12138834

Ns00114952

Structural Information

Molecular Formula
C7H8F3N2
SMILES
C1=C[N+](=CC=N1)CCC(F)(F)F
InChI
InChI=1S/C7H8F3N2/c8-7(9,10)1-4-12-5-2-11-3-6-12/h2-3,5-6H,1,4H2/q+1
InChIKey
IEYNVNRCHCFXEA-UHFFFAOYSA-N
Compound name
1-(3,3,3-trifluoropropyl)pyrazin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

177.06396 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.07124 131.9
[M+Na]+ 200.05318 140.9
[M-H]- 176.05668 129.3
[M+NH4]+ 195.09778 149.1
[M+K]+ 216.02712 133.0
[M+H-H2O]+ 160.06122 125.3
[M+HCOO]- 222.06216 149.5
[M+CH3COO]- 236.07781 172.3
[M+Na-2H]- 198.03863 142.6
[M]+ 177.06341 126.8
[M]- 177.06451 126.8
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.