CID 67495

9h-thioxanthene

Structural Information

Molecular Formula

C₁₃H₁₀S

SMILES

C1C2=CC=CC=C2SC3=CC=CC=C31

InChI

InChI=1S/C13H10S/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)14-12/h1-8H,9H2

InChIKey

PQJUJGAVDBINPI-UHFFFAOYSA-N

Compound name

9H-thioxanthene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 75
References: 37852
Patents: 198.05032 Da
Monoisotopic Mass: 3.9
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]+	199.05760	136.4
[M+Na]+	221.03954	145.4
[M-H]-	197.04304	141.9
[M+NH4]+	216.08414	158.5
[M+K]+	237.01348	140.6
[M+H-H2O]+	181.04758	130.6
[M+HCOO]-	243.04852	153.1
[M+CH3COO]-	257.06417	149.9
[M+Na-2H]-	219.02499	144.6
[M]+	198.04977	136.7
[M]-	198.05087	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe