CID 2783172

4-fluorobenzoylacetonitrile

Structural Information

Molecular Formula
C9H6FNO
SMILES
C1=CC(=CC=C1C(=O)CC#N)F
InChI
InChI=1S/C9H6FNO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChIKey
LOJBBLDAJBJVBZ-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

353
Patents

163.04333 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05061 135.1
[M+Na]+ 186.03255 147.1
[M+NH4]+ 181.07715 139.6
[M+K]+ 202.00649 137.5
[M-H]- 162.03605 128.3
[M+Na-2H]- 184.01800 139.0
[M]+ 163.04278 134.0
[M]- 163.04388 134.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe