CID 9879022

Schembl476289

Structural Information

Molecular Formula
C15H12O6
SMILES
C1C(OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O
InChI
InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-4,6,11,16,18-20H,5H2
InChIKey
NPLTVGMLNDMOQE-UHFFFAOYSA-N
Compound name
5,6,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

2110
Patents

288.0634 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.07068 161.0
[M+Na]+ 311.05262 169.9
[M-H]- 287.05612 165.1
[M+NH4]+ 306.09722 174.0
[M+K]+ 327.02656 166.8
[M+H-H2O]+ 271.06066 154.3
[M+HCOO]- 333.06160 176.1
[M+CH3COO]- 347.07725 194.1
[M+Na-2H]- 309.03807 164.8
[M]+ 288.06285 160.3
[M]- 288.06395 160.3
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