CID 510675

4-(3-hexoxyphenyl)-2,4-dioxo-butanoic acid

Structural Information

Molecular Formula
C16H20O5
SMILES
CCCCCCOC1=CC=CC(=C1)C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C16H20O5/c1-2-3-4-5-9-21-13-8-6-7-12(10-13)14(17)11-15(18)16(19)20/h6-8,10H,2-5,9,11H2,1H3,(H,19,20)
InChIKey
MBVRVMGRODZEIS-UHFFFAOYSA-N
Compound name
4-(3-hexoxyphenyl)-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

292.13107 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.13835 167.8
[M+Na]+ 315.12029 172.4
[M-H]- 291.12379 169.2
[M+NH4]+ 310.16489 182.0
[M+K]+ 331.09423 170.4
[M+H-H2O]+ 275.12833 160.8
[M+HCOO]- 337.12927 187.2
[M+CH3COO]- 351.14492 201.2
[M+Na-2H]- 313.10574 167.5
[M]+ 292.13052 171.9
[M]- 292.13162 172.0
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.