CID 39536

49812-94-4

Structural Information

Molecular Formula
C13H14O4
SMILES
CCC(=O)C1=CC(=C2C(=C(OC2=C1O)C)C)O
InChI
InChI=1S/C13H14O4/c1-4-9(14)8-5-10(15)11-6(2)7(3)17-13(11)12(8)16/h5,15-16H,4H2,1-3H3
InChIKey
RAPPODMWSJOVMS-UHFFFAOYSA-N
Compound name
1-(4,7-dihydroxy-2,3-dimethyl-1-benzofuran-6-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.0892 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.09648 149.4
[M+Na]+ 257.07842 162.4
[M+NH4]+ 252.12302 156.6
[M+K]+ 273.05236 159.8
[M-H]- 233.08192 151.3
[M+Na-2H]- 255.06387 152.5
[M]+ 234.08865 151.7
[M]- 234.08975 151.7
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.