CID 139595901

Thieno-saccharine

Structural Information

Molecular Formula

C₆H₅NO₃S₂

SMILES

CC1=C2C(=CS1)C(=O)NS2(=O)=O

InChI

InChI=1S/C6H5NO3S2/c1-3-5-4(2-11-3)6(8)7-12(5,9)10/h2H,1H3,(H,7,8)

InChIKey

LHUVTABLXDEUNO-UHFFFAOYSA-N

Compound name

6-methyl-1,1-dioxothieno[3,4-d][1,2]thiazol-3-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 202.97108 Da
Monoisotopic Mass: 0.5
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]+	203.97836	137.2
[M+Na]+	225.96030	150.4
[M-H]-	201.96380	140.5
[M+NH4]+	221.00490	162.2
[M+K]+	241.93424	146.5
[M+H-H2O]+	185.96834	135.0
[M+HCOO]-	247.96928	150.4
[M+CH3COO]-	261.98493	176.1
[M+Na-2H]-	223.94575	138.6
[M]+	202.97053	141.4
[M]-	202.97163	141.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.