CID 28363735

2219374-13-5

Structural Information

Molecular Formula

C₆H₁₁NO₃S

SMILES

C1CO[C@@H]2CS(=O)(=O)C[C@@H]2N1

InChI

InChI=1S/C6H11NO3S/c8-11(9)3-5-6(4-11)10-2-1-7-5/h5-7H,1-4H2/t5-,6+/m0/s1

InChIKey

CGKLUTMISMZEFO-NTSWFWBYSA-N

Compound name

(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-thieno[3,4-b][1,4]oxazine 6,6-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 177.04596 Da
Monoisotopic Mass: -1.3
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]+	178.053236	132.1
[M+Na]+	200.035178	140.3
[M-H]-	176.038684	134.3
[M+NH4]+	195.079783	154.2
[M+K]+	216.009118	139.2
[M+H-H2O]+	160.043220	128.1
[M+HCOO]-	222.044161	144.9
[M+CH3COO]-	236.059811	170.3
[M+Na-2H]-	198.020626	136.7
[M]+	177.04541142	130.3
[M]-	177.04650858	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.