CID 2758836

845781-54-6

Structural Information

Molecular Formula
C13H14O5
SMILES
C1COC2=C(O1)C=CC(=C2)C(=O)CCCC(=O)O
InChI
InChI=1S/C13H14O5/c14-10(2-1-3-13(15)16)9-4-5-11-12(8-9)18-7-6-17-11/h4-5,8H,1-3,6-7H2,(H,15,16)
InChIKey
SZCDSMJFYQLPCC-UHFFFAOYSA-N
Compound name
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.08412 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.09140 153.9
[M+Na]+ 273.07334 164.7
[M+NH4]+ 268.11794 160.4
[M+K]+ 289.04728 160.8
[M-H]- 249.07684 156.7
[M+Na-2H]- 271.05879 156.3
[M]+ 250.08357 155.9
[M]- 250.08467 155.9
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

No patent data available for this compound.