CID 51360

Brn 1393645

Structural Information

Molecular Formula
C14H14O6
SMILES
CC1=C(OC2=C(C(=CC(=C12)OC)C(=O)O)OC(=O)C)C
InChI
InChI=1S/C14H14O6/c1-6-7(2)19-13-11(6)10(18-4)5-9(14(16)17)12(13)20-8(3)15/h5H,1-4H3,(H,16,17)
InChIKey
AVZOSRQCIIXRAU-UHFFFAOYSA-N
Compound name
7-acetyloxy-4-methoxy-2,3-dimethyl-1-benzofuran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.07904 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.086316 156.9
[M+Na]+ 301.068258 168.1
[M-H]- 277.071764 162.6
[M+NH4]+ 296.112863 174.8
[M+K]+ 317.042198 167.8
[M+H-H2O]+ 261.076300 152.0
[M+HCOO]- 323.077241 179.0
[M+CH3COO]- 337.092891 199.3
[M+Na-2H]- 299.053706 159.3
[M]+ 278.07849142 166.3
[M]- 278.07958858 166.3
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.