CID 441700

Schembl6616173

Structural Information

Molecular Formula
C16H12O6
SMILES
COC1=C(C=CC2=C1OC(=CC3=CC(=C(C=C3)O)O)C2=O)O
InChI
InChI=1S/C16H12O6/c1-21-16-11(18)5-3-9-14(20)13(22-15(9)16)7-8-2-4-10(17)12(19)6-8/h2-7,17-19H,1H3
InChIKey
PFRGTMTYWMVLMU-UHFFFAOYSA-N
Compound name
2-[(3,4-dihydroxyphenyl)methylidene]-6-hydroxy-7-methoxy-1-benzofuran-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

300.0634 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 163.6
[M+Na]+ 323.05262 173.8
[M-H]- 299.05612 169.5
[M+NH4]+ 318.09722 178.9
[M+K]+ 339.02656 170.3
[M+H-H2O]+ 283.06066 158.0
[M+HCOO]- 345.06160 182.5
[M+CH3COO]- 359.07725 197.0
[M+Na-2H]- 321.03807 166.0
[M]+ 300.06285 166.4
[M]- 300.06395 166.4
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

patents stripe