CID 490600

Benzyl (3as,6s,6ar)-6-methyl-4-methylsulfanyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carboxylate

Structural Information

Molecular Formula
C16H20N2O3S
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)SC
InChI
InChI=1S/C16H20N2O3S/c1-11-14-13(18(22-2)15(11)19)8-9-17(14)16(20)21-10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3/t11-,13-,14+/m0/s1
InChIKey
JXSCSOUWJPQNNN-FPMFFAJLSA-N
Compound name
benzyl (3aS,6S,6aR)-6-methyl-4-methylsulfanyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

320.11948 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.12676 176.6
[M+Na]+ 343.10870 184.7
[M-H]- 319.11220 182.0
[M+NH4]+ 338.15330 194.0
[M+K]+ 359.08264 181.3
[M+H-H2O]+ 303.11674 170.2
[M+HCOO]- 365.11768 190.0
[M+CH3COO]- 379.13333 204.4
[M+Na-2H]- 341.09415 171.9
[M]+ 320.11893 180.1
[M]- 320.12003 180.1
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.