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]+ 249.07575 150.4
[M+Na]+ 271.05769 161.1
[M-H]- 247.06119 157.0
[M+NH4]+ 266.10229 169.9
[M+K]+ 287.03163 161.1
[M+H-H2O]+ 231.06573 145.2
[M+HCOO]- 293.06667 174.3
[M+CH3COO]- 307.08232 193.1
[M+Na-2H]- 269.04314 154.9
[M]+ 248.06792 159.0
[M]- 248.06902 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.