CID 67880

3-fluorobenzonitrile

Structural Information

Molecular Formula
C7H4FN
SMILES
C1=CC(=CC(=C1)F)C#N
InChI
InChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChIKey
JZTPKAROPNTQQV-UHFFFAOYSA-N
Compound name
3-fluorobenzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4545
Patents

121.032776 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 122.040052 119.4
[M+Na]+ 144.021994 130.6
[M-H]- 120.025500 122.0
[M+NH4]+ 139.066599 139.8
[M+K]+ 159.995934 127.7
[M+H-H2O]+ 104.030036 107.2
[M+HCOO]- 166.030977 140.1
[M+CH3COO]- 180.046627 183.8
[M+Na-2H]- 142.007442 127.1
[M]+ 121.03222742 113.0
[M]- 121.03332458 113.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe