CID 9926336

Santal

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

18
References

3819
Patents

300.0634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.070676 163.6
[M+Na]+ 323.052618 174.5
[M-H]- 299.056124 169.7
[M+NH4]+ 318.097223 177.0
[M+K]+ 339.026558 171.7
[M+H-H2O]+ 283.060660 156.3
[M+HCOO]- 345.061601 182.8
[M+CH3COO]- 359.077251 198.5
[M+Na-2H]- 321.038066 169.1
[M]+ 300.06285142 167.7
[M]- 300.06394858 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

patents stripe