CID 12540184

2-fluoro-3-oxo-3-phenylpropanenitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

163.04333 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.050606 133.3
[M+Na]+ 186.032548 142.6
[M-H]- 162.036054 135.2
[M+NH4]+ 181.077153 151.5
[M+K]+ 202.006488 139.8
[M+H-H2O]+ 146.040590 120.3
[M+HCOO]- 208.041531 151.8
[M+CH3COO]- 222.057181 190.7
[M+Na-2H]- 184.017996 138.0
[M]+ 163.04278142 126.5
[M]- 163.04387858 126.5
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