CID 2758254

3,4-difluorobenzoylacetonitrile

Structural Information

Molecular Formula
C9H5F2NO
SMILES
C1=CC(=C(C=C1C(=O)CC#N)F)F
InChI
InChI=1S/C9H5F2NO/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-2,5H,3H2
InChIKey
DMUDJKIYVPYJNF-UHFFFAOYSA-N
Compound name
3-(3,4-difluorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

181.03392 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.041196 131.6
[M+Na]+ 204.023138 142.7
[M-H]- 180.026644 132.8
[M+NH4]+ 199.067743 149.7
[M+K]+ 219.997078 139.4
[M+H-H2O]+ 164.031180 118.2
[M+HCOO]- 226.032121 150.1
[M+CH3COO]- 240.047771 194.4
[M+Na-2H]- 202.008586 135.9
[M]+ 181.03337142 125.1
[M]- 181.03446858 125.1
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