CID 138040729

2247088-18-0

Structural Information

Molecular Formula
C15H19ClN2O4S
SMILES
C1C[C@H]2CN(C[C@H]2N(C1)C(=O)OCC3=CC=CC=C3)S(=O)(=O)Cl
InChI
InChI=1S/C15H19ClN2O4S/c16-23(20,21)17-9-13-7-4-8-18(14(13)10-17)15(19)22-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2/t13-,14+/m0/s1
InChIKey
IHCMIGIDIGRLDI-UONOGXRCSA-N
Compound name
benzyl (4aS,7aS)-6-chlorosulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.0754 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.08268 180.7
[M+Na]+ 381.06462 187.4
[M-H]- 357.06812 185.0
[M+NH4]+ 376.10922 194.7
[M+K]+ 397.03856 183.1
[M+H-H2O]+ 341.07266 174.0
[M+HCOO]- 403.07360 186.3
[M+CH3COO]- 417.08925 204.8
[M+Na-2H]- 379.05007 180.6
[M]+ 358.07485 182.8
[M]- 358.07595 182.8
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.