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]+ 253.10706 155.2
[M+Na]+ 275.08900 161.5
[M-H]- 251.09250 156.0
[M+NH4]+ 270.13360 170.8
[M+K]+ 291.06294 159.5
[M+H-H2O]+ 235.09704 149.0
[M+HCOO]- 297.09798 174.8
[M+CH3COO]- 311.11363 191.0
[M+Na-2H]- 273.07445 156.5
[M]+ 252.09923 158.1
[M]- 252.10033 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.