CID 5281706

Cajanin

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

11
References

111
Patents

300.0634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 164.6
[M+Na]+ 323.05262 180.3
[M+NH4]+ 318.09722 171.3
[M+K]+ 339.02656 174.9
[M-H]- 299.05612 168.9
[M+Na-2H]- 321.03807 170.7
[M]+ 300.06285 168.1
[M]- 300.06395 168.1
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