CID 4682532

5-(2,4-dimethoxyphenyl)-5-oxopentanoic acid

Structural Information

Molecular Formula
C13H16O5
SMILES
COC1=CC(=C(C=C1)C(=O)CCCC(=O)O)OC
InChI
InChI=1S/C13H16O5/c1-17-9-6-7-10(12(8-9)18-2)11(14)4-3-5-13(15)16/h6-8H,3-5H2,1-2H3,(H,15,16)
InChIKey
UYJUMNIZLCRMCT-UHFFFAOYSA-N
Compound name
5-(2,4-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 154.4
[M+Na]+ 275.08900 161.3
[M-H]- 251.09250 156.7
[M+NH4]+ 270.13360 170.9
[M+K]+ 291.06294 160.1
[M+H-H2O]+ 235.09704 148.1
[M+HCOO]- 297.09798 175.7
[M+CH3COO]- 311.11363 193.4
[M+Na-2H]- 273.07445 156.3
[M]+ 252.09923 159.3
[M]- 252.10033 159.3
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

patents stripe