CID 618848

2-chlorothioxanthone

Structural Information

Molecular Formula

C₁₃H₇ClOS

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(S2)C=CC(=C3)Cl

InChI

InChI=1S/C13H7ClOS/c14-8-5-6-12-10(7-8)13(15)9-3-1-2-4-11(9)16-12/h1-7H

InChIKey

ZCDADJXRUCOCJE-UHFFFAOYSA-N

Compound name

2-chlorothioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 60450
Patents: 245.99062 Da
Monoisotopic Mass: 4.6
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]+	246.99790	145.8
[M+Na]+	268.97984	165.0
[M+NH4]+	264.02444	157.9
[M+K]+	284.95378	152.7
[M-H]-	244.98334	151.5
[M+Na-2H]-	266.96529	155.8
[M]+	245.99007	151.4
[M]-	245.99117	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe