CID 14024577

117593-43-8

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

C1CC(CS(=O)(=O)C1)N

InChI

InChI=1S/C5H11NO2S/c6-5-2-1-3-9(7,8)4-5/h5H,1-4,6H2

InChIKey

JIYSTEFWPNREEV-UHFFFAOYSA-N

Compound name

1,1-dioxothian-3-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 149.05106 Da
Monoisotopic Mass: -0.8
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]+	150.05834	126.2
[M+Na]+	172.04028	133.5
[M-H]-	148.04378	129.3
[M+NH4]+	167.08488	149.3
[M+K]+	188.01422	131.8
[M+H-H2O]+	132.04832	121.9
[M+HCOO]-	194.04926	143.4
[M+CH3COO]-	208.06491	171.4
[M+Na-2H]-	170.02573	130.3
[M]+	149.05051	123.0
[M]-	149.05161	123.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe