CID 753911

Ethyl 3-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylate

Structural Information

Molecular Formula
C12H14O4
SMILES
CCOC(=O)C1=C(C2=C(O1)CCCC2=O)C
InChI
InChI=1S/C12H14O4/c1-3-15-12(14)11-7(2)10-8(13)5-4-6-9(10)16-11/h3-6H2,1-2H3
InChIKey
FUFIYZTYLVNRFU-UHFFFAOYSA-N
Compound name
ethyl 3-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

15
Patents

222.0892 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.09648 147.1
[M+Na]+ 245.07842 157.9
[M+NH4]+ 240.12302 154.7
[M+K]+ 261.05236 155.0
[M-H]- 221.08192 149.0
[M+Na-2H]- 243.06387 149.4
[M]+ 222.08865 148.9
[M]- 222.08975 148.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe