CID 497489

(3as,6ar)-6-ethyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

Structural Information

Molecular Formula
C9H16N2O3S
SMILES
CCC1[C@@H]2[C@H](CCN2)N(C1=O)S(=O)(=O)C
InChI
InChI=1S/C9H16N2O3S/c1-3-6-8-7(4-5-10-8)11(9(6)12)15(2,13)14/h6-8,10H,3-5H2,1-2H3/t6?,7-,8+/m0/s1
InChIKey
DSWCWEIQIMWSFU-ZHFSPANRSA-N
Compound name
(3aS,6aR)-6-ethyl-4-methylsulfonyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

232.08817 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09545 153.6
[M+Na]+ 255.07739 162.8
[M-H]- 231.08089 154.6
[M+NH4]+ 250.12199 173.9
[M+K]+ 271.05133 160.1
[M+H-H2O]+ 215.08543 149.4
[M+HCOO]- 277.08637 165.7
[M+CH3COO]- 291.10202 184.4
[M+Na-2H]- 253.06284 152.5
[M]+ 232.08762 154.4
[M]- 232.08872 154.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.