CID 2736731

175277-60-8

Structural Information

Molecular Formula
C9H7F3N2O
SMILES
C1=CN(C(=O)C(=C1)C(F)(F)F)CCC#N
InChI
InChI=1S/C9H7F3N2O/c10-9(11,12)7-3-1-5-14(8(7)15)6-2-4-13/h1,3,5H,2,6H2
InChIKey
CQBBWSPMEJVWQE-UHFFFAOYSA-N
Compound name
3-[2-oxo-3-(trifluoromethyl)pyridin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.05104 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.05832 138.1
[M+Na]+ 239.04026 149.2
[M-H]- 215.04376 136.6
[M+NH4]+ 234.08486 153.6
[M+K]+ 255.01420 146.1
[M+H-H2O]+ 199.04830 123.0
[M+HCOO]- 261.04924 153.8
[M+CH3COO]- 275.06489 198.3
[M+Na-2H]- 237.02571 143.4
[M]+ 216.05049 130.7
[M]- 216.05159 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.