CID 348051

Nsc407079

Structural Information

Molecular Formula

C₁₂H₈O₂S₂

SMILES

C1=CC=C2C(=C1)C(=O)OC(S2)C3=CC=CS3

InChI

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

InChIKey

GPEVJCDKTSQFAY-UHFFFAOYSA-N

Compound name

2-thiophen-2-yl-3,1-benzoxathiin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 247.99657 Da
Monoisotopic Mass: 3.4
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]+	249.00385	148.9
[M+Na]+	270.98579	159.1
[M-H]-	246.98929	157.6
[M+NH4]+	266.03039	168.9
[M+K]+	286.95973	155.5
[M+H-H2O]+	230.99383	144.3
[M+HCOO]-	292.99477	161.7
[M+CH3COO]-	307.01042	162.3
[M+Na-2H]-	268.97124	151.5
[M]+	247.99602	151.4
[M]-	247.99712	151.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.