CID 510698

Chembl426948

Structural Information

Molecular Formula
C15H18O5
SMILES
CCCCCOC1=CC=CC=C1C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C15H18O5/c1-2-3-6-9-20-14-8-5-4-7-11(14)12(16)10-13(17)15(18)19/h4-5,7-8H,2-3,6,9-10H2,1H3,(H,18,19)
InChIKey
MDYNAILQUKQFLR-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-(2-pentoxyphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.11542 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.12270 163.1
[M+Na]+ 301.10464 168.2
[M-H]- 277.10814 164.7
[M+NH4]+ 296.14924 178.0
[M+K]+ 317.07858 166.4
[M+H-H2O]+ 261.11268 156.3
[M+HCOO]- 323.11362 182.9
[M+CH3COO]- 337.12927 198.2
[M+Na-2H]- 299.09009 163.4
[M]+ 278.11487 166.9
[M]- 278.11597 166.9
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

No patent data available for this compound.