CID 3071492

137150-48-2

Structural Information

Molecular Formula
C13H16O5
SMILES
CCC(=O)C1=CC(=C(C=C1)O)OCCCC(=O)O
InChI
InChI=1S/C13H16O5/c1-2-10(14)9-5-6-11(15)12(8-9)18-7-3-4-13(16)17/h5-6,8,15H,2-4,7H2,1H3,(H,16,17)
InChIKey
XKCVVOLOBWRONO-UHFFFAOYSA-N
Compound name
4-(2-hydroxy-5-propanoylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 155.2
[M+Na]+ 275.088998 161.5
[M-H]- 251.092504 156.0
[M+NH4]+ 270.133603 170.8
[M+K]+ 291.062938 159.5
[M+H-H2O]+ 235.097040 149.0
[M+HCOO]- 297.097981 174.8
[M+CH3COO]- 311.113631 191.0
[M+Na-2H]- 273.074446 156.5
[M]+ 252.09923142 158.1
[M]- 252.10032858 158.1
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

No patent data available for this compound.