CID 53394917

Schembl6092290

Structural Information

Molecular Formula

C₁₀H₁₃NO₃S₂

SMILES

CC1CC(C2=C(S1(=O)=O)SC=C2)NC(=O)C

InChI

InChI=1S/C10H13NO3S2/c1-6-5-9(11-7(2)12)8-3-4-15-10(8)16(6,13)14/h3-4,6,9H,5H2,1-2H3,(H,11,12)

InChIKey

WJXLCNFSFHSWMJ-UHFFFAOYSA-N

Compound name

N-(6-methyl-7,7-dioxo-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 259.0337 Da
Monoisotopic Mass: 0.9
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]+	260.040976	151.5
[M+Na]+	282.022918	160.6
[M-H]-	258.026424	155.8
[M+NH4]+	277.067523	173.7
[M+K]+	297.996858	156.6
[M+H-H2O]+	242.030960	147.8
[M+HCOO]-	304.031901	163.4
[M+CH3COO]-	318.047551	192.7
[M+Na-2H]-	280.008366	153.2
[M]+	259.03315142	154.5
[M]-	259.03424858	154.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe