CID 20116118

4-(cyanomethyl)-3-fluorobenzonitrile

Structural Information

Molecular Formula
C9H5FN2
SMILES
C1=CC(=C(C=C1C#N)F)CC#N
InChI
InChI=1S/C9H5FN2/c10-9-5-7(6-12)1-2-8(9)3-4-11/h1-2,5H,3H2
InChIKey
FWHGFUIAYDOCAW-UHFFFAOYSA-N
Compound name
4-(cyanomethyl)-3-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

160.04367 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.050946 142.9
[M+Na]+ 183.032888 153.8
[M-H]- 159.036394 145.9
[M+NH4]+ 178.077493 156.8
[M+K]+ 199.006828 150.1
[M+H-H2O]+ 143.040930 127.9
[M+HCOO]- 205.041871 155.8
[M+CH3COO]- 219.057521 212.6
[M+Na-2H]- 181.018336 146.1
[M]+ 160.04312142 134.5
[M]- 160.04421858 134.5
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