CID 132344057

2137600-04-3

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

C[C@]12CNC[C@H]1CS(=O)(=O)C2

InChI

InChI=1S/C7H13NO2S/c1-7-4-8-2-6(7)3-11(9,10)5-7/h6,8H,2-5H2,1H3/t6-,7+/m0/s1

InChIKey

MSMNPBKNLNQSCY-NKWVEPMBSA-N

Compound name

(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrothieno[3,4-c]pyrrole 2,2-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 175.0667 Da
Monoisotopic Mass: -0.4
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]+	176.073976	135.5
[M+Na]+	198.055918	145.3
[M-H]-	174.059424	137.7
[M+NH4]+	193.100523	162.9
[M+K]+	214.029858	142.8
[M+H-H2O]+	158.063960	132.6
[M+HCOO]-	220.064901	150.7
[M+CH3COO]-	234.080551	171.1
[M+Na-2H]-	196.041366	138.6
[M]+	175.06615142	134.9
[M]-	175.06724858	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.