CID 51358

71590-88-0

Structural Information

Molecular Formula
C12H10O5
SMILES
CC1=CC2=CC(=C(C=C2O1)C(=O)O)OC(=O)C
InChI
InChI=1S/C12H10O5/c1-6-3-8-4-11(17-7(2)13)9(12(14)15)5-10(8)16-6/h3-5H,1-2H3,(H,14,15)
InChIKey
KZZNYSRLPYZICX-UHFFFAOYSA-N
Compound name
5-acetyloxy-2-methyl-1-benzofuran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.05283 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.060106 146.0
[M+Na]+ 257.042048 156.6
[M-H]- 233.045554 151.4
[M+NH4]+ 252.086653 165.3
[M+K]+ 273.015988 155.9
[M+H-H2O]+ 217.050090 141.2
[M+HCOO]- 279.051031 168.7
[M+CH3COO]- 293.066681 188.4
[M+Na-2H]- 255.027496 150.6
[M]+ 234.05228142 152.5
[M]- 234.05337858 152.5
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.