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]+ 279.08632 156.9
[M+Na]+ 301.06826 168.1
[M-H]- 277.07176 162.6
[M+NH4]+ 296.11286 174.8
[M+K]+ 317.04220 167.8
[M+H-H2O]+ 261.07630 152.0
[M+HCOO]- 323.07724 179.0
[M+CH3COO]- 337.09289 199.3
[M+Na-2H]- 299.05371 159.3
[M]+ 278.07849 166.3
[M]- 278.07959 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.