CID 27479

2-methylthioxanthone

Structural Information

Molecular Formula

C₁₄H₁₀OS

SMILES

CC1=CC2=C(C=C1)SC3=CC=CC=C3C2=O

InChI

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

InChIKey

MYISVPVWAQRUTL-UHFFFAOYSA-N

Compound name

2-methylthioxanthen-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28732
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	143.7
[M+Na]+	249.03446	161.9
[M+NH4]+	244.07906	155.5
[M+K]+	265.00840	150.2
[M-H]-	225.03796	149.3
[M+Na-2H]-	247.01991	153.5
[M]+	226.04469	148.9
[M]-	226.04579	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe