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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	235.096476	148.7
[M+Na]+	257.078418	160.2
[M-H]-	233.081924	153.0
[M+NH4]+	252.123023	167.9
[M+K]+	273.052358	158.0
[M+H-H2O]+	217.086460	144.3
[M+HCOO]-	279.087401	170.0
[M+CH3COO]-	293.103051	189.9
[M+Na-2H]-	255.063866	151.9
[M]+	234.08865142	154.4
[M]-	234.08974858	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.