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

58
Patents

181.03392 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.04120 131.6
[M+Na]+ 204.02314 142.7
[M-H]- 180.02664 132.8
[M+NH4]+ 199.06774 149.7
[M+K]+ 219.99708 139.4
[M+H-H2O]+ 164.03118 118.2
[M+HCOO]- 226.03212 150.1
[M+CH3COO]- 240.04777 194.4
[M+Na-2H]- 202.00859 135.9
[M]+ 181.03337 125.1
[M]- 181.03447 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