CID 308117

Methyl 2,4-dioxo-4-phenylbutanoate

Structural Information

Molecular Formula
C11H10O4
SMILES
COC(=O)C(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H10O4/c1-15-11(14)10(13)7-9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKey
AQYAHPDSJAFBOS-UHFFFAOYSA-N
Compound name
methyl 2,4-dioxo-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

179
Patents

206.0579 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.065176 142.1
[M+Na]+ 229.047118 148.7
[M-H]- 205.050624 145.6
[M+NH4]+ 224.091723 160.5
[M+K]+ 245.021058 148.1
[M+H-H2O]+ 189.055160 136.0
[M+HCOO]- 251.056101 164.6
[M+CH3COO]- 265.071751 184.8
[M+Na-2H]- 227.032566 145.7
[M]+ 206.05735142 144.5
[M]- 206.05844858 144.5
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