CID 67629368

2-ethyl-5-fluorobenzoic acid

Structural Information

Molecular Formula
C9H9FO2
SMILES
CCC1=C(C=C(C=C1)F)C(=O)O
InChI
InChI=1S/C9H9FO2/c1-2-6-3-4-7(10)5-8(6)9(11)12/h3-5H,2H2,1H3,(H,11,12)
InChIKey
ATBIBYZHDBTPIN-UHFFFAOYSA-N
Compound name
2-ethyl-5-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

168.05865 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.06593 131.1
[M+Na]+ 191.04787 140.0
[M-H]- 167.05137 132.7
[M+NH4]+ 186.09247 151.3
[M+K]+ 207.02181 137.7
[M+H-H2O]+ 151.05591 125.2
[M+HCOO]- 213.05685 152.8
[M+CH3COO]- 227.07250 177.7
[M+Na-2H]- 189.03332 135.7
[M]+ 168.05810 130.3
[M]- 168.05920 130.3
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