CID 50851127

765298-04-2

Structural Information

Molecular Formula
C8H5F3N2
SMILES
C1=CC(=NC=C1CC#N)C(F)(F)F
InChI
InChI=1S/C8H5F3N2/c9-8(10,11)7-2-1-6(3-4-12)5-13-7/h1-2,5H,3H2
InChIKey
MUURVYOEMFYHRI-UHFFFAOYSA-N
Compound name
2-[6-(trifluoromethyl)pyridin-3-yl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

186.04048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.04776 131.6
[M+Na]+ 209.02970 142.1
[M-H]- 185.03320 129.8
[M+NH4]+ 204.07430 148.0
[M+K]+ 225.00364 139.2
[M+H-H2O]+ 169.03774 116.5
[M+HCOO]- 231.03868 147.2
[M+CH3COO]- 245.05433 193.5
[M+Na-2H]- 207.01515 138.0
[M]+ 186.03993 122.9
[M]- 186.04103 122.9
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