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]+ 293.138346 167.8
[M+Na]+ 315.120288 172.4
[M-H]- 291.123794 169.2
[M+NH4]+ 310.164893 182.0
[M+K]+ 331.094228 170.4
[M+H-H2O]+ 275.128330 160.8
[M+HCOO]- 337.129271 187.2
[M+CH3COO]- 351.144921 201.2
[M+Na-2H]- 313.105736 167.5
[M]+ 292.13052142 171.9
[M]- 292.13161858 171.9
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.