CID 25905

1-(phenylthio)anthraquinone

Structural Information

Molecular Formula

C₂₀H₁₂O₂S

SMILES

C1=CC=C(C=C1)SC2=CC=CC3=C2C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C20H12O2S/c21-19-14-9-4-5-10-15(14)20(22)18-16(19)11-6-12-17(18)23-13-7-2-1-3-8-13/h1-12H

InChIKey

FPRGJFFNVANESG-UHFFFAOYSA-N

Compound name

1-phenylsulfanylanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 211
Patents: 316.0558 Da
Monoisotopic Mass: 5.4
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]+	317.06308	169.0
[M+Na]+	339.04502	187.0
[M+NH4]+	334.08962	179.9
[M+K]+	355.01896	174.5
[M-H]-	315.04852	176.1
[M+Na-2H]-	337.03047	178.9
[M]+	316.05525	174.5
[M]-	316.05635	174.5

Literature stripe

literature stripe

Patent stripe

patents stripe