CID 67975

Ethyl 3-fluorobenzoate

Structural Information

Molecular Formula
C9H9FO2
SMILES
CCOC(=O)C1=CC(=CC=C1)F
InChI
InChI=1S/C9H9FO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
InChIKey
SMMIKBXLEWTSJD-UHFFFAOYSA-N
Compound name
ethyl 3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

203
Patents

168.05865 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06593 134.2
[M+Na]+ 191.04787 146.3
[M+NH4]+ 186.09247 142.1
[M+K]+ 207.02181 140.2
[M-H]- 167.05137 134.6
[M+Na-2H]- 189.03332 140.5
[M]+ 168.05810 135.9
[M]- 168.05920 135.9
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