CID 42607789

2,3',6-trihydroxy-4'-methoxybenzylcoumaranone

Structural Information

Molecular Formula
C16H14O6
SMILES
COC1=C(C=C(C=C1)CC2(C(=O)C3=C(O2)C=C(C=C3)O)O)O
InChI
InChI=1S/C16H14O6/c1-21-13-5-2-9(6-12(13)18)8-16(20)15(19)11-4-3-10(17)7-14(11)22-16/h2-7,17-18,20H,8H2,1H3
InChIKey
HBEFLXKTZCXMQU-UHFFFAOYSA-N
Compound name
2,6-dihydroxy-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

302.07904 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08632 165.2
[M+Na]+ 325.06826 177.6
[M+NH4]+ 320.11286 173.0
[M+K]+ 341.04220 173.1
[M-H]- 301.07176 168.1
[M+Na-2H]- 323.05371 170.5
[M]+ 302.07849 167.8
[M]- 302.07959 167.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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