CID 375103

3-methylthioxanthone

Structural Information

Molecular Formula

C₁₄H₁₀OS

SMILES

CC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3S2

InChI

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

InChIKey

BQFSURDUHGBXFL-UHFFFAOYSA-N

Compound name

3-methylthioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 428
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]+	227.05252	142.9
[M+Na]+	249.03446	155.4
[M-H]-	225.03796	149.7
[M+NH4]+	244.07906	164.6
[M+K]+	265.00840	149.9
[M+H-H2O]+	209.04250	137.1
[M+HCOO]-	271.04344	162.4
[M+CH3COO]-	285.05909	157.6
[M+Na-2H]-	247.01991	151.1
[M]+	226.04469	147.9
[M]-	226.04579	147.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe