CID 9968

3-fluorobenzoic acid

Structural Information

Molecular Formula
C7H5FO2
SMILES
C1=CC(=CC(=C1)F)C(=O)O
InChI
InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
InChIKey
MXNBDFWNYRNIBH-UHFFFAOYSA-N
Compound name
3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

4380
Patents

140.02736 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.03464 125.4
[M+Na]+ 163.01658 137.3
[M+NH4]+ 158.06118 133.2
[M+K]+ 178.99052 132.0
[M-H]- 139.02008 125.3
[M+Na-2H]- 161.00203 131.6
[M]+ 140.02681 126.8
[M]- 140.02791 126.8
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