CID 6478847

2-[(e)-2-(3,4-dihydroxyphenyl)vinyl]-7-hydroxy-benzofuran-6-carboxylic acid

Structural Information

Molecular Formula

C₁₇H₁₂O₆

SMILES

C1=CC(=C(C=C1/C=C/C2=CC3=C(O2)C(=C(C=C3)C(=O)O)O)O)O

InChI

InChI=1S/C17H12O6/c18-13-6-2-9(7-14(13)19)1-4-11-8-10-3-5-12(17(21)22)15(20)16(10)23-11/h1-8,18-20H,(H,21,22)/b4-1+

InChIKey

JSCLTJPKXHXKDN-DAFODLJHSA-N

Compound name

2-[(E)-2-(3,4-dihydroxyphenyl)ethenyl]-7-hydroxy-1-benzofuran-6-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 312.0634 Da
Monoisotopic Mass: 3.6
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]+	313.070676	167.4
[M+Na]+	335.052618	177.4
[M-H]-	311.056124	172.2
[M+NH4]+	330.097223	181.2
[M+K]+	351.026558	173.2
[M+H-H2O]+	295.060660	161.5
[M+HCOO]-	357.061601	186.2
[M+CH3COO]-	371.077251	196.9
[M+Na-2H]-	333.038066	170.0
[M]+	312.06285142	170.5
[M]-	312.06394858	170.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.