CID 2736732

175277-71-1

Structural Information

Molecular Formula
C9H7F3N2O
SMILES
C1=CC(=O)N(C=C1C(F)(F)F)CCC#N
InChI
InChI=1S/C9H7F3N2O/c10-9(11,12)7-2-3-8(15)14(6-7)5-1-4-13/h2-3,6H,1,5H2
InChIKey
XPDYUFCKIKYSIY-UHFFFAOYSA-N
Compound name
3-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.05104 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.058316 138.1
[M+Na]+ 239.040258 149.2
[M-H]- 215.043764 136.6
[M+NH4]+ 234.084863 153.6
[M+K]+ 255.014198 146.1
[M+H-H2O]+ 199.048300 123.0
[M+HCOO]- 261.049241 153.8
[M+CH3COO]- 275.064891 198.3
[M+Na-2H]- 237.025706 143.4
[M]+ 216.05049142 130.7
[M]- 216.05158858 130.7
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.