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]+ 200.03178 131.8
[M+Na]+ 222.01372 143.6
[M-H]- 198.01722 132.1
[M+NH4]+ 217.05832 149.4
[M+K]+ 237.98766 140.2
[M+H-H2O]+ 182.02176 117.8
[M+HCOO]- 244.02270 149.4
[M+CH3COO]- 258.03835 197.9
[M+Na-2H]- 219.99917 135.1
[M]+ 199.02395 124.5
[M]- 199.02505 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.