CID 2745402

175277-31-3

Structural Information

Molecular Formula

C₆H₁₃NO₂S₂

SMILES

CC(C)(C)S(=O)(=O)CC(=S)N

InChI

InChI=1S/C6H13NO2S2/c1-6(2,3)11(8,9)4-5(7)10/h4H2,1-3H3,(H2,7,10)

InChIKey

MNLXPMODUGFBAA-UHFFFAOYSA-N

Compound name

2-tert-butylsulfonylethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 195.03877 Da
Monoisotopic Mass: 0.1
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]+	196.04605	141.3
[M+Na]+	218.02799	148.1
[M-H]-	194.03149	140.8
[M+NH4]+	213.07259	160.4
[M+K]+	234.00193	144.7
[M+H-H2O]+	178.03603	136.3
[M+HCOO]-	240.03697	150.7
[M+CH3COO]-	254.05262	182.1
[M+Na-2H]-	216.01344	142.2
[M]+	195.03822	142.1
[M]-	195.03932	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe