CID 12305351

Cycloalliin

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

CC1CS(=O)CC(N1)C(=O)O

InChI

InChI=1S/C6H11NO3S/c1-4-2-11(10)3-5(7-4)6(8)9/h4-5,7H,2-3H2,1H3,(H,8,9)

InChIKey

JYMHODZXTIGVPA-UHFFFAOYSA-N

Compound name

5-methyl-1-oxo-1,4-thiazinane-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 142
Patents: 177.04596 Da
Monoisotopic Mass: -3.6
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]+	178.05324	134.8
[M+Na]+	200.03518	141.4
[M-H]-	176.03868	134.2
[M+NH4]+	195.07978	152.7
[M+K]+	216.00912	138.8
[M+H-H2O]+	160.04322	129.6
[M+HCOO]-	222.04416	146.3
[M+CH3COO]-	236.05981	172.4
[M+Na-2H]-	198.02063	135.0
[M]+	177.04541	131.4
[M]-	177.04651	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe