CID 285963

63467-20-9

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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

No literature data available for this compound.

Patent stripe

patents stripe