CID 244536

10251-80-6

Structural Information

Molecular Formula

C₁₂H₈O₂S₂

SMILES

C1CSC2=C(S1)C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C12H8O2S2/c13-9-7-3-1-2-4-8(7)10(14)12-11(9)15-5-6-16-12/h1-4H,5-6H2

InChIKey

IVQJELKILULDFK-UHFFFAOYSA-N

Compound name

2,3-dihydrobenzo[g][1,4]benzodithiine-5,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 247.99657 Da
Monoisotopic Mass: 3.0
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]+	249.00385	145.3
[M+Na]+	270.98579	154.3
[M-H]-	246.98929	150.0
[M+NH4]+	266.03039	165.4
[M+K]+	286.95973	149.1
[M+H-H2O]+	230.99383	140.2
[M+HCOO]-	292.99477	154.6
[M+CH3COO]-	307.01042	157.4
[M+Na-2H]-	268.97124	149.7
[M]+	247.99602	145.9
[M]-	247.99712	145.9

Literature stripe

literature stripe

Patent stripe

patents stripe