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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07068 167.4
[M+Na]+ 335.05262 177.4
[M-H]- 311.05612 172.2
[M+NH4]+ 330.09722 181.2
[M+K]+ 351.02656 173.2
[M+H-H2O]+ 295.06066 161.5
[M+HCOO]- 357.06160 186.2
[M+CH3COO]- 371.07725 196.9
[M+Na-2H]- 333.03807 170.0
[M]+ 312.06285 170.5
[M]- 312.06395 170.5
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.