CID 44260113

Pterofuran

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

COC1=C(C(=C(C=C1)C2=CC3=C(O2)C=C(C=C3)O)OC)O

InChI

InChI=1S/C16H14O5/c1-19-12-6-5-11(16(20-2)15(12)18)14-7-9-3-4-10(17)8-13(9)21-14/h3-8,17-18H,1-2H3

InChIKey

SZLVYQBMJHIYGI-UHFFFAOYSA-N

Compound name

2-(3-hydroxy-2,4-dimethoxyphenyl)-1-benzofuran-6-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 286.08414 Da
Monoisotopic Mass: 3.2
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]+	287.09142	160.8
[M+Na]+	309.07336	172.2
[M-H]-	285.07686	168.4
[M+NH4]+	304.11796	177.5
[M+K]+	325.04730	169.7
[M+H-H2O]+	269.08140	154.6
[M+HCOO]-	331.08234	183.5
[M+CH3COO]-	345.09799	196.9
[M+Na-2H]-	307.05881	165.9
[M]+	286.08359	167.8
[M]-	286.08469	167.8

Literature stripe

literature stripe

Patent stripe

patents stripe