CID 3045055

Benzenebutanoic acid, 4-fluoro-alpha-methylene-gamma-oxo-

Structural Information

Molecular Formula
C11H9FO3
SMILES
C=C(CC(=O)C1=CC=C(C=C1)F)C(=O)O
InChI
InChI=1S/C11H9FO3/c1-7(11(14)15)6-10(13)8-2-4-9(12)5-3-8/h2-5H,1,6H2,(H,14,15)
InChIKey
ICIHDYDYKYQPIS-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-methylidene-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

208.05357 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.06085 141.4
[M+Na]+ 231.04279 148.5
[M-H]- 207.04629 142.4
[M+NH4]+ 226.08739 159.2
[M+K]+ 247.01673 146.0
[M+H-H2O]+ 191.05083 134.9
[M+HCOO]- 253.05177 161.0
[M+CH3COO]- 267.06742 184.7
[M+Na-2H]- 229.02824 143.1
[M]+ 208.05302 139.7
[M]- 208.05412 139.7
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