CID 12310964

Rhababerone

Structural Information

Molecular Formula

C₁₅H₁₀O₅

SMILES

CC1=CC2=C(C=C1O)C(=O)C3=C(C=CC(=C3C2=O)O)O

InChI

InChI=1S/C15H10O5/c1-6-4-7-8(5-11(6)18)15(20)13-10(17)3-2-9(16)12(13)14(7)19/h2-5,16-18H,1H3

InChIKey

RLTYFLICIIZAKQ-UHFFFAOYSA-N

Compound name

1,4,6-trihydroxy-7-methylanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 68
Patents: 270.05283 Da
Monoisotopic Mass: 3.3
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]+	271.060106	154.8
[M+Na]+	293.042048	166.4
[M-H]-	269.045554	157.9
[M+NH4]+	288.086653	172.2
[M+K]+	309.015988	161.7
[M+H-H2O]+	253.050090	149.3
[M+HCOO]-	315.051031	172.1
[M+CH3COO]-	329.066681	195.8
[M+Na-2H]-	291.027496	159.4
[M]+	270.05228142	156.2
[M]-	270.05337858	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe