CID 22806

1-mercaptoanthraquinone

Structural Information

Molecular Formula

C₁₄H₈O₂S

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S

InChI

InChI=1S/C14H8O2S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)17/h1-7,17H

InChIKey

YHCIQYSVFONICB-UHFFFAOYSA-N

Compound name

1-sulfanylanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 86
Patents: 240.0245 Da
Monoisotopic Mass: 3.5
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]+	241.03178	148.2
[M+Na]+	263.01372	164.4
[M+NH4]+	258.05832	159.0
[M+K]+	278.98766	153.9
[M-H]-	239.01722	152.7
[M+Na-2H]-	260.99917	155.5
[M]+	240.02395	152.6
[M]-	240.02505	152.6

Literature stripe

literature stripe

Patent stripe

patents stripe