CID 58641892

1461707-16-3

Structural Information

Molecular Formula

C₆H₁₃NO₂S

SMILES

CC1(CCS(=O)(=O)CC1)N

InChI

InChI=1S/C6H13NO2S/c1-6(7)2-4-10(8,9)5-3-6/h2-5,7H2,1H3

InChIKey

HMFWRDOVBBANOO-UHFFFAOYSA-N

Compound name

4-methyl-1,1-dioxothian-4-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 163.0667 Da
Monoisotopic Mass: -0.6
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]+	164.073976	129.1
[M+Na]+	186.055918	136.8
[M-H]-	162.059424	132.3
[M+NH4]+	181.100523	153.5
[M+K]+	202.029858	135.2
[M+H-H2O]+	146.063960	125.6
[M+HCOO]-	208.064901	145.9
[M+CH3COO]-	222.080551	174.3
[M+Na-2H]-	184.041366	134.3
[M]+	163.06615142	126.8
[M]-	163.06724858	126.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe