CID 61563371

1989859-03-1

Structural Information

Molecular Formula

C₆H₁₃NO₃S

SMILES

C1CS(=O)(=O)CCC1(CO)N

InChI

InChI=1S/C6H13NO3S/c7-6(5-8)1-3-11(9,10)4-2-6/h8H,1-5,7H2

InChIKey

KEVJASNWXXXOAK-UHFFFAOYSA-N

Compound name

(4-amino-1,1-dioxothian-4-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 179.06161 Da
Monoisotopic Mass: -1.7
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]+	180.06889	134.7
[M+Na]+	202.05083	142.8
[M+NH4]+	197.09543	145.0
[M+K]+	218.02477	133.4
[M-H]-	178.05433	135.1
[M+Na-2H]-	200.03628	141.0
[M]+	179.06106	136.4
[M]-	179.06216	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.