CID 4552592

Methyl 4-(4-fluorophenyl)-2,4-dioxobutanoate

Structural Information

Molecular Formula
C11H9FO4
SMILES
COC(=O)C(=O)CC(=O)C1=CC=C(C=C1)F
InChI
InChI=1S/C11H9FO4/c1-16-11(15)10(14)6-9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKey
PAEDUWHKVNTJMJ-UHFFFAOYSA-N
Compound name
methyl 4-(4-fluorophenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

224.0485 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05578 143.8
[M+Na]+ 247.03772 151.3
[M-H]- 223.04122 146.3
[M+NH4]+ 242.08232 161.7
[M+K]+ 263.01166 150.3
[M+H-H2O]+ 207.04576 136.9
[M+HCOO]- 269.04670 165.2
[M+CH3COO]- 283.06235 188.6
[M+Na-2H]- 245.02317 146.1
[M]+ 224.04795 145.4
[M]- 224.04905 145.4
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