CID 22481653

4-acetyl-2-fluorobenzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

180
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 130.6
[M+Na]+ 186.03255 141.8
[M-H]- 162.03605 133.3
[M+NH4]+ 181.07715 149.5
[M+K]+ 202.00649 138.9
[M+H-H2O]+ 146.04059 118.2
[M+HCOO]- 208.04153 150.1
[M+CH3COO]- 222.05718 191.9
[M+Na-2H]- 184.01800 135.4
[M]+ 163.04278 125.2
[M]- 163.04388 125.2
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