CID 510677

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

Structural Information

Molecular Formula
C14H16O5
SMILES
CC(C)COC1=CC=CC=C1C(=O)CC(=O)C(=O)O
InChI
InChI=1S/C14H16O5/c1-9(2)8-19-13-6-4-3-5-10(13)11(15)7-12(16)14(17)18/h3-6,9H,7-8H2,1-2H3,(H,17,18)
InChIKey
LYKBHCHHNBRABD-UHFFFAOYSA-N
Compound name
4-[2-(2-methylpropoxy)phenyl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.09976 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.10704 158.1
[M+Na]+ 287.08898 163.3
[M-H]- 263.09248 160.0
[M+NH4]+ 282.13358 173.4
[M+K]+ 303.06292 162.4
[M+H-H2O]+ 247.09702 151.7
[M+HCOO]- 309.09796 177.2
[M+CH3COO]- 323.11361 196.2
[M+Na-2H]- 285.07443 157.7
[M]+ 264.09921 160.9
[M]- 264.10031 160.9
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.