CID 52224

73698-58-5

Structural Information

Molecular Formula
C13H14O5
SMILES
COC1=C2C(=C(C=C1)C(=O)CCC(=O)O)CCO2
InChI
InChI=1S/C13H14O5/c1-17-11-4-2-8(9-6-7-18-13(9)11)10(14)3-5-12(15)16/h2,4H,3,5-7H2,1H3,(H,15,16)
InChIKey
XVOCWPBJAHUCGH-UHFFFAOYSA-N
Compound name
4-(7-methoxy-2,3-dihydro-1-benzofuran-4-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.08412 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.091396 153.6
[M+Na]+ 273.073338 160.7
[M-H]- 249.076844 157.4
[M+NH4]+ 268.117943 171.5
[M+K]+ 289.047278 159.9
[M+H-H2O]+ 233.081380 148.3
[M+HCOO]- 295.082321 173.0
[M+CH3COO]- 309.097971 191.4
[M+Na-2H]- 271.058786 156.4
[M]+ 250.08357142 157.1
[M]- 250.08466858 157.1
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.