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]+ 291.122696 164.7
[M+Na]+ 313.104638 174.2
[M-H]- 289.108144 169.5
[M+NH4]+ 308.149243 181.8
[M+K]+ 329.078578 172.7
[M+H-H2O]+ 273.112680 159.2
[M+HCOO]- 335.113621 185.9
[M+CH3COO]- 349.129271 202.3
[M+Na-2H]- 311.090086 166.4
[M]+ 290.11487142 173.0
[M]- 290.11596858 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.