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 148.7
[M+Na]+ 257.07842 160.2
[M-H]- 233.08192 153.0
[M+NH4]+ 252.12302 167.9
[M+K]+ 273.05236 158.0
[M+H-H2O]+ 217.08646 144.3
[M+HCOO]- 279.08740 170.0
[M+CH3COO]- 293.10305 189.9
[M+Na-2H]- 255.06387 151.9
[M]+ 234.08865 154.4
[M]- 234.08975 154.4
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.