CID 5359485

Alternariol

Structural Information

Molecular Formula

C₁₄H₁₀O₅

SMILES

CC1=CC(=CC2=C1C3=C(C(=CC(=C3)O)O)C(=O)O2)O

InChI

InChI=1S/C14H10O5/c1-6-2-7(15)5-11-12(6)9-3-8(16)4-10(17)13(9)14(18)19-11/h2-5,15-17H,1H3

InChIKey

CEBXXEKPIIDJHL-UHFFFAOYSA-N

Compound name

3,7,9-trihydroxy-1-methylbenzo[c]chromen-6-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 281
References: 278
Patents: 258.05283 Da
Monoisotopic Mass: 2.9
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]+	259.060106	151.3
[M+Na]+	281.042048	164.4
[M-H]-	257.045554	155.7
[M+NH4]+	276.086653	168.0
[M+K]+	297.015988	161.0
[M+H-H2O]+	241.050090	145.4
[M+HCOO]-	303.051031	170.7
[M+CH3COO]-	317.066681	191.8
[M+Na-2H]-	279.027496	159.5
[M]+	258.05228142	156.1
[M]-	258.05337858	156.1

Literature stripe

literature stripe

Patent stripe

patents stripe