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

16
Patents

160.04367 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05095 142.9
[M+Na]+ 183.03289 153.8
[M-H]- 159.03639 145.9
[M+NH4]+ 178.07749 156.8
[M+K]+ 199.00683 150.1
[M+H-H2O]+ 143.04093 127.9
[M+HCOO]- 205.04187 155.8
[M+CH3COO]- 219.05752 212.6
[M+Na-2H]- 181.01834 146.1
[M]+ 160.04312 134.5
[M]- 160.04422 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