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: 2258
Patents: 288.0634 Da
Monoisotopic Mass: 2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	289.070676	161.0
[M+Na]+	311.052618	169.9
[M-H]-	287.056124	165.1
[M+NH4]+	306.097223	174.0
[M+K]+	327.026558	166.8
[M+H-H2O]+	271.060660	154.3
[M+HCOO]-	333.061601	176.1
[M+CH3COO]-	347.077251	194.1
[M+Na-2H]-	309.038066	164.8
[M]+	288.06285142	160.3
[M]-	288.06394858	160.3

Literature stripe

literature stripe

Patent stripe

patents stripe