CID 137698886

3-(2-fluoroacetyl)benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

163.04333 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.05061 131.4
[M+Na]+ 186.03255 141.8
[M-H]- 162.03605 133.6
[M+NH4]+ 181.07715 150.0
[M+K]+ 202.00649 138.7
[M+H-H2O]+ 146.04059 118.6
[M+HCOO]- 208.04153 150.9
[M+CH3COO]- 222.05718 190.9
[M+Na-2H]- 184.01800 136.7
[M]+ 163.04278 125.6
[M]- 163.04388 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.