CID 510636

4-(2-allyloxyphenyl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C13H12O5
SMILES
C=CCOC1=CC=CC=C1C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C13H12O5/c1-2-7-18-12-6-4-3-5-9(12)10(14)8-11(15)13(16)17/h2-6H,1,7-8H2,(H,16,17)
InChIKey
SSDKRYIITVGDRK-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(2-prop-2-enoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06847 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.07575 152.2
[M+Na]+ 271.05769 158.4
[M-H]- 247.06119 154.2
[M+NH4]+ 266.10229 168.2
[M+K]+ 287.03163 156.5
[M+H-H2O]+ 231.06573 145.9
[M+HCOO]- 293.06667 172.8
[M+CH3COO]- 307.08232 191.4
[M+Na-2H]- 269.04314 153.6
[M]+ 248.06792 154.6
[M]- 248.06902 154.6
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

No patent data available for this compound.