CID 138039632

2241107-48-0

Structural Information

Molecular Formula
C12H21ClN2O4S
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CCCN([C@@H]2C1)S(=O)(=O)Cl
InChI
InChI=1S/C12H21ClN2O4S/c1-12(2,3)19-11(16)14-7-9-5-4-6-15(10(9)8-14)20(13,17)18/h9-10H,4-8H2,1-3H3/t9-,10+/m0/s1
InChIKey
LAIRHSZUMUSCNP-VHSXEESVSA-N
Compound name
tert-butyl (4aS,7aS)-1-chlorosulfonyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.09106 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09834 174.2
[M+Na]+ 347.08028 181.1
[M-H]- 323.08378 175.6
[M+NH4]+ 342.12488 190.2
[M+K]+ 363.05422 178.4
[M+H-H2O]+ 307.08832 169.7
[M+HCOO]- 369.08926 177.7
[M+CH3COO]- 383.10491 199.8
[M+Na-2H]- 345.06573 174.5
[M]+ 324.09051 177.0
[M]- 324.09161 177.0
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.