CID 2758948

3-(3-fluorophenyl)-3-oxopropanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

149
Patents

163.04333 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.050606 131.4
[M+Na]+ 186.032548 141.8
[M-H]- 162.036054 133.6
[M+NH4]+ 181.077153 150.0
[M+K]+ 202.006488 138.7
[M+H-H2O]+ 146.040590 118.6
[M+HCOO]- 208.041531 150.9
[M+CH3COO]- 222.057181 190.9
[M+Na-2H]- 184.017996 136.7
[M]+ 163.04278142 125.6
[M]- 163.04387858 125.6
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