CID 11342

Anthrarobin

Structural Information

Molecular Formula

C₁₄H₁₀O₃

SMILES

C1=CC=C2C(=C1)C=C3C(=C2O)C=CC(=C3O)O

InChI

InChI=1S/C14H10O3/c15-12-6-5-10-11(14(12)17)7-8-3-1-2-4-9(8)13(10)16/h1-7,15-17H

InChIKey

TZIQWQARHPGHIG-UHFFFAOYSA-N

Compound name

anthracene-1,2,10-triol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 13
References: 1172
Patents: 226.06299 Da
Monoisotopic Mass: 3.4
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]+	227.07027	144.9
[M+Na]+	249.05221	156.2
[M-H]-	225.05571	147.9
[M+NH4]+	244.09681	163.9
[M+K]+	265.02615	150.8
[M+H-H2O]+	209.06025	139.3
[M+HCOO]-	271.06119	164.9
[M+CH3COO]-	285.07684	158.1
[M+Na-2H]-	247.03766	153.8
[M]+	226.06244	146.0
[M]-	226.06354	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe