CID 73220

Thianthrene 5-oxide

Structural Information

Molecular Formula

C₁₂H₈OS₂

SMILES

C1=CC=C2C(=C1)SC3=CC=CC=C3S2=O

InChI

InChI=1S/C12H8OS2/c13-15-11-7-3-1-5-9(11)14-10-6-2-4-8-12(10)15/h1-8H

InChIKey

NYVGTLXTOJKHJN-UHFFFAOYSA-N

Compound name

thianthrene 5-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 173
Patents: 232.00166 Da
Monoisotopic Mass: 2.9
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]+	233.00894	140.6
[M+Na]+	254.99088	156.0
[M+NH4]+	250.03548	152.6
[M+K]+	270.96482	143.6
[M-H]-	230.99438	145.8
[M+Na-2H]-	252.97633	148.5
[M]+	232.00111	145.5
[M]-	232.00221	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe