CID 69457

1,4-anthraquinone

Structural Information

Molecular Formula

C₁₄H₈O₂

SMILES

C1=CC=C2C=C3C(=O)C=CC(=O)C3=CC2=C1

InChI

InChI=1S/C14H8O2/c15-13-5-6-14(16)12-8-10-4-2-1-3-9(10)7-11(12)13/h1-8H

InChIKey

LSOTZYUVGZKSHR-UHFFFAOYSA-N

Compound name

anthracene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 28
References: 968
Patents: 208.05243 Da
Monoisotopic Mass: 3.0
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]+	209.059706	139.9
[M+Na]+	231.041648	150.2
[M-H]-	207.045154	146.0
[M+NH4]+	226.086253	161.1
[M+K]+	247.015588	145.7
[M+H-H2O]+	191.049690	133.5
[M+HCOO]-	253.050631	161.9
[M+CH3COO]-	267.066281	154.0
[M+Na-2H]-	229.027096	148.9
[M]+	208.05188142	140.2
[M]-	208.05297858	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe