CID 54562832

2-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]acetonitrile

Structural Information

Molecular Formula
C9H7F3N2O
SMILES
C1=CC(=NC=C1CC#N)OCC(F)(F)F
InChI
InChI=1S/C9H7F3N2O/c10-9(11,12)6-15-8-2-1-7(3-4-13)5-14-8/h1-2,5H,3,6H2
InChIKey
ZRSZOBXUOPHVJM-UHFFFAOYSA-N
Compound name
2-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

216.05104 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.058316 138.0
[M+Na]+ 239.040258 148.1
[M-H]- 215.043764 136.1
[M+NH4]+ 234.084863 153.3
[M+K]+ 255.014198 145.4
[M+H-H2O]+ 199.048300 122.6
[M+HCOO]- 261.049241 153.6
[M+CH3COO]- 275.064891 198.0
[M+Na-2H]- 237.025706 144.0
[M]+ 216.05049142 130.9
[M]- 216.05158858 130.9
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

patents stripe