CID 2758470

5-(3,4-dimethoxyphenyl)-5-oxovaleric acid

Structural Information

Molecular Formula
C13H16O5
SMILES
COC1=C(C=C(C=C1)C(=O)CCCC(=O)O)OC
InChI
InChI=1S/C13H16O5/c1-17-11-7-6-9(8-12(11)18-2)10(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKey
VCPFAIMGNLXMPO-UHFFFAOYSA-N
Compound name
5-(3,4-dimethoxyphenyl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

252.09978 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 155.7
[M+Na]+ 275.08900 166.0
[M+NH4]+ 270.13360 161.2
[M+K]+ 291.06294 161.9
[M-H]- 251.09250 155.0
[M+Na-2H]- 273.07445 159.1
[M]+ 252.09923 156.6
[M]- 252.10033 156.6
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

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