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 164.7
[M+Na]+ 313.10464 174.2
[M-H]- 289.10814 169.5
[M+NH4]+ 308.14924 181.8
[M+K]+ 329.07858 172.7
[M+H-H2O]+ 273.11268 159.2
[M+HCOO]- 335.11362 185.9
[M+CH3COO]- 349.12927 202.3
[M+Na-2H]- 311.09009 166.4
[M]+ 290.11487 173.0
[M]- 290.11597 173.0
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.