CID 2758470

5-(3,4-dimethoxyphenyl)-5-oxopentanoic 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

25
Patents

252.09978 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.107056 154.4
[M+Na]+ 275.088998 161.3
[M-H]- 251.092504 156.7
[M+NH4]+ 270.133603 170.9
[M+K]+ 291.062938 160.1
[M+H-H2O]+ 235.097040 148.1
[M+HCOO]- 297.097981 175.7
[M+CH3COO]- 311.113631 193.4
[M+Na-2H]- 273.074446 156.3
[M]+ 252.09923142 159.3
[M]- 252.10032858 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

literature stripe

Patent stripe

patents stripe