CID 5317700

Aloesone

Structural Information

Molecular Formula

C₁₃H₁₂O₄

SMILES

CC1=CC(=CC2=C1C(=O)C=C(O2)CC(=O)C)O

InChI

InChI=1S/C13H12O4/c1-7-3-9(15)5-12-13(7)11(16)6-10(17-12)4-8(2)14/h3,5-6,15H,4H2,1-2H3

InChIKey

JHELBXAAAYUKCT-UHFFFAOYSA-N

Compound name

7-hydroxy-5-methyl-2-(2-oxopropyl)chromen-4-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 7
References: 62
Patents: 232.07356 Da
Monoisotopic Mass: 1.2
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]+	233.080836	146.3
[M+Na]+	255.062778	156.9
[M-H]-	231.066284	151.4
[M+NH4]+	250.107383	164.1
[M+K]+	271.036718	155.1
[M+H-H2O]+	215.070820	140.6
[M+HCOO]-	277.071761	167.3
[M+CH3COO]-	291.087411	190.7
[M+Na-2H]-	253.048226	152.3
[M]+	232.07301142	150.7
[M]-	232.07410858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe