CID 13356232

Rac-(3ar,6as)-hexahydro-1h-5lambda6-thieno[3,4-b]pyrrole-2,5,5-trione

Structural Information

Molecular Formula
C6H9NO3S
SMILES
C1C2CS(=O)(=O)CC2NC1=O
InChI
InChI=1S/C6H9NO3S/c8-6-1-4-2-11(9,10)3-5(4)7-6/h4-5H,1-3H2,(H,7,8)
InChIKey
NNWORFCIWXFPGX-UHFFFAOYSA-N
Compound name
5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-b]pyrrol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.03032 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.03760 134.0
[M+Na]+ 198.01954 144.2
[M-H]- 174.02304 136.5
[M+NH4]+ 193.06414 159.5
[M+K]+ 213.99348 141.8
[M+H-H2O]+ 158.02758 130.9
[M+HCOO]- 220.02852 149.9
[M+CH3COO]- 234.04417 170.7
[M+Na-2H]- 196.00499 135.7
[M]+ 175.02977 133.7
[M]- 175.03087 133.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.