CID 22458389

5-acetyl-2-fluorobenzonitrile

Structural Information

Molecular Formula
C9H6FNO
SMILES
CC(=O)C1=CC(=C(C=C1)F)C#N
InChI
InChI=1S/C9H6FNO/c1-6(12)7-2-3-9(10)8(4-7)5-11/h2-4H,1H3
InChIKey
IALQSFWZHKEBOR-UHFFFAOYSA-N
Compound name
5-acetyl-2-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

163.04333 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05061 134.0
[M+Na]+ 186.03255 146.3
[M+NH4]+ 181.07715 138.5
[M+K]+ 202.00649 136.9
[M-H]- 162.03605 127.3
[M+Na-2H]- 184.01800 137.7
[M]+ 163.04278 133.0
[M]- 163.04388 133.0
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