CID 65098756

3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile

Structural Information

Molecular Formula
C9H4F3NO
SMILES
C1=C(C=C(C(=C1F)C(=O)CC#N)F)F
InChI
InChI=1S/C9H4F3NO/c10-5-3-6(11)9(7(12)4-5)8(14)1-2-13/h3-4H,1H2
InChIKey
MELFTXBEFBNONR-UHFFFAOYSA-N
Compound name
3-oxo-3-(2,4,6-trifluorophenyl)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

199.0245 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.031776 131.8
[M+Na]+ 222.013718 143.6
[M-H]- 198.017224 132.1
[M+NH4]+ 217.058323 149.4
[M+K]+ 237.987658 140.2
[M+H-H2O]+ 182.021760 117.8
[M+HCOO]- 244.022701 149.4
[M+CH3COO]- 258.038351 197.9
[M+Na-2H]- 219.999166 135.1
[M]+ 199.02395142 124.5
[M]- 199.02504858 124.5
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.