CID 71757828

1427379-52-9

Structural Information

Molecular Formula

C₅H₁₁NO₃S

SMILES

C1CS(=O)(=O)CC(O1)CN

InChI

InChI=1S/C5H11NO3S/c6-3-5-4-10(7,8)2-1-9-5/h5H,1-4,6H2

InChIKey

HRBKDHHEZAYQSZ-UHFFFAOYSA-N

Compound name

(4,4-dioxo-1,4-oxathian-2-yl)methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 165.04596 Da
Monoisotopic Mass: -1.6
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]+	166.05324	128.9
[M+Na]+	188.03518	136.2
[M-H]-	164.03868	132.7
[M+NH4]+	183.07978	150.0
[M+K]+	204.00912	135.9
[M+H-H2O]+	148.04322	124.4
[M+HCOO]-	210.04416	145.6
[M+CH3COO]-	224.05981	173.6
[M+Na-2H]-	186.02063	134.2
[M]+	165.04541	127.7
[M]-	165.04651	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe