CID 53403825

2-(trifluoromethyl)isonicotinonitrile

Structural Information

Molecular Formula
C7H3F3N2
SMILES
C1=CN=C(C=C1C#N)C(F)(F)F
InChI
InChI=1S/C7H3F3N2/c8-7(9,10)6-3-5(4-11)1-2-12-6/h1-3H
InChIKey
MLFFNKLBERSEPF-UHFFFAOYSA-N
Compound name
2-(trifluoromethyl)pyridine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

78
Patents

172.02483 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.032106 127.5
[M+Na]+ 195.014048 138.5
[M-H]- 171.017554 125.9
[M+NH4]+ 190.058653 144.4
[M+K]+ 210.987988 135.7
[M+H-H2O]+ 155.022090 112.6
[M+HCOO]- 217.023031 143.4
[M+CH3COO]- 231.038681 190.8
[M+Na-2H]- 192.999496 134.4
[M]+ 172.02428142 118.5
[M]- 172.02537858 118.5
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