CID 42607788

2,6,3',4'-tetrahydroxy-2-benzylcoumaranone

Structural Information

Molecular Formula
C15H12O6
SMILES
C1=CC(=C(C=C1CC2(C(=O)C3=C(O2)C=C(C=C3)O)O)O)O
InChI
InChI=1S/C15H12O6/c16-9-2-3-10-13(6-9)21-15(20,14(10)19)7-8-1-4-11(17)12(18)5-8/h1-6,16-18,20H,7H2
InChIKey
LCHNFNNYVOUXRN-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxyphenyl)methyl]-2,6-dihydroxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

288.0634 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07068 160.2
[M+Na]+ 311.05262 170.3
[M-H]- 287.05612 164.9
[M+NH4]+ 306.09722 177.1
[M+K]+ 327.02656 166.9
[M+H-H2O]+ 271.06066 155.4
[M+HCOO]- 333.06160 177.7
[M+CH3COO]- 347.07725 191.4
[M+Na-2H]- 309.03807 164.8
[M]+ 288.06285 161.8
[M]- 288.06395 161.8
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

patents stripe