CID 3021152

4-methyl-9h-thioxanthen-9-one

Structural Information

Molecular Formula

C₁₄H₁₀OS

SMILES

CC1=C2C(=CC=C1)C(=O)C3=CC=CC=C3S2

InChI

InChI=1S/C14H10OS/c1-9-5-4-7-11-13(15)10-6-2-3-8-12(10)16-14(9)11/h2-8H,1H3

InChIKey

IXBNDVAWTMCRPT-UHFFFAOYSA-N

Compound name

4-methylthioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 88
Patents: 226.04524 Da
Monoisotopic Mass: 4.4
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]+	227.052516	142.9
[M+Na]+	249.034458	155.4
[M-H]-	225.037964	149.7
[M+NH4]+	244.079063	164.6
[M+K]+	265.008398	149.9
[M+H-H2O]+	209.042500	137.1
[M+HCOO]-	271.043441	162.4
[M+CH3COO]-	285.059091	157.6
[M+Na-2H]-	247.019906	151.1
[M]+	226.04469142	147.9
[M]-	226.04578858	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe