CID 7109

Thianthrene

Structural Information

Molecular Formula

C₁₂H₈S₂

SMILES

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

InChI

InChI=1S/C12H8S2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChIKey

GVIJJXMXTUZIOD-UHFFFAOYSA-N

Compound name

thianthrene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 46
References: 33144
Patents: 216.00674 Da
Monoisotopic Mass: 4.6
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]+	217.014016	136.4
[M+Na]+	238.995958	146.1
[M-H]-	214.999464	141.6
[M+NH4]+	234.040563	158.0
[M+K]+	254.969898	140.5
[M+H-H2O]+	199.004000	131.3
[M+HCOO]-	261.004941	148.1
[M+CH3COO]-	275.020591	149.5
[M+Na-2H]-	236.981406	143.5
[M]+	216.00619142	137.6
[M]-	216.00728858	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe