CID 579425

Methyl 4-fluorobenzoylacetate

Structural Information

Molecular Formula
C10H9FO3
SMILES
COC(=O)CC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C10H9FO3/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5H,6H2,1H3
InChIKey
HGLVYXXPRSNKQN-UHFFFAOYSA-N
Compound name
methyl 3-(4-fluorophenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

427
Patents

196.05357 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06085 137.8
[M+Na]+ 219.04279 145.8
[M-H]- 195.04629 140.4
[M+NH4]+ 214.08739 157.1
[M+K]+ 235.01673 144.6
[M+H-H2O]+ 179.05083 131.1
[M+HCOO]- 241.05177 160.1
[M+CH3COO]- 255.06742 183.5
[M+Na-2H]- 217.02824 141.8
[M]+ 196.05302 138.9
[M]- 196.05412 138.9
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