CID 2202

Anthralin

Structural Information

Molecular Formula

C₁₄H₁₀O₃

SMILES

C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O

InChI

InChI=1S/C14H10O3/c15-10-5-1-3-8-7-9-4-2-6-11(16)13(9)14(17)12(8)10/h1-6,15-16H,7H2

InChIKey

NUZWLKWWNNJHPT-UHFFFAOYSA-N

Compound name

1,8-dihydroxy-10H-anthracen-9-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1089
References: 21241
Patents: 226.06299 Da
Monoisotopic Mass: 3.2
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]+	227.070266	145.1
[M+Na]+	249.052208	155.1
[M-H]-	225.055714	148.7
[M+NH4]+	244.096813	164.5
[M+K]+	265.026148	150.2
[M+H-H2O]+	209.060250	139.3
[M+HCOO]-	271.061191	164.0
[M+CH3COO]-	285.076841	158.0
[M+Na-2H]-	247.037656	152.5
[M]+	226.06244142	144.5
[M]-	226.06353858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe