CID 386334

Nsc678116

Structural Information

Molecular Formula
C16H12O6
SMILES
COC1=C(C=C2C(=C1)OC=C(C2=O)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-15-6-14-9(5-13(15)19)16(20)10(7-22-14)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
InChIKey
QBTQDJARMLYKGZ-UHFFFAOYSA-N
Compound name
3-(3,4-dihydroxyphenyl)-6-hydroxy-7-methoxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.0634 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 163.6
[M+Na]+ 323.05262 174.5
[M-H]- 299.05612 169.7
[M+NH4]+ 318.09722 177.0
[M+K]+ 339.02656 171.7
[M+H-H2O]+ 283.06066 156.3
[M+HCOO]- 345.06160 182.8
[M+CH3COO]- 359.07725 198.5
[M+Na-2H]- 321.03807 169.1
[M]+ 300.06285 167.7
[M]- 300.06395 167.7
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

No patent data available for this compound.