CID 9882773

5,3',4'-trihydroxy-7-methoxy-4-phenylcoumarin

Structural Information

Molecular Formula
C16H12O6
SMILES
COC1=CC(=C2C(=CC(=O)OC2=C1)C3=CC(=C(C=C3)O)O)O
InChI
InChI=1S/C16H12O6/c1-21-9-5-13(19)16-10(7-15(20)22-14(16)6-9)8-2-3-11(17)12(18)4-8/h2-7,17-19H,1H3
InChIKey
DEVKCCHIUHLHCF-UHFFFAOYSA-N
Compound name
4-(3,4-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

310
Patents

300.0634 Da
Monoisotopic Mass

2.0
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

patents stripe