CID 52230

73698-61-0

Structural Information

Molecular Formula
C16H18O5
SMILES
CCC1=C(C2=C(C=CC(=C2O1)OC)C(=O)CCC(=O)O)C
InChI
InChI=1S/C16H18O5/c1-4-12-9(2)15-10(11(17)6-8-14(18)19)5-7-13(20-3)16(15)21-12/h5,7H,4,6,8H2,1-3H3,(H,18,19)
InChIKey
JDOSTLJKZAGXCU-UHFFFAOYSA-N
Compound name
4-(2-ethyl-7-methoxy-3-methyl-1-benzofuran-4-yl)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.11542 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.12270 164.8
[M+Na]+ 313.10464 176.5
[M+NH4]+ 308.14924 170.7
[M+K]+ 329.07858 173.9
[M-H]- 289.10814 165.9
[M+Na-2H]- 311.09009 167.0
[M]+ 290.11487 166.6
[M]- 290.11597 166.6
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.