CID 360975

Nsc623706

Structural Information

Molecular Formula
C13H12O5
SMILES
CC1=C(C2=C(O1)C=CC(=C2)OC(=O)C)C(=O)OC
InChI
InChI=1S/C13H12O5/c1-7-12(13(15)16-3)10-6-9(18-8(2)14)4-5-11(10)17-7/h4-6H,1-3H3
InChIKey
BMIWFWKYKIOEIH-UHFFFAOYSA-N
Compound name
methyl 5-acetyloxy-2-methyl-1-benzofuran-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.06847 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.075746 150.4
[M+Na]+ 271.057688 161.1
[M-H]- 247.061194 157.0
[M+NH4]+ 266.102293 169.9
[M+K]+ 287.031628 161.1
[M+H-H2O]+ 231.065730 145.2
[M+HCOO]- 293.066671 174.3
[M+CH3COO]- 307.082321 193.1
[M+Na-2H]- 269.043136 154.9
[M]+ 248.06792142 159.0
[M]- 248.06901858 159.0
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.