CID 170916741

Tert-butyl 9,9-dihydroxy-3,3-dioxo-3lambda6-thia-7-azabicyclo(3.3.1)nonane-7-carboxylate

Structural Information

Molecular Formula
C12H21NO6S
SMILES
CC(C)(C)OC(=O)N1CC2CS(=O)(=O)CC(C1)C2(O)O
InChI
InChI=1S/C12H21NO6S/c1-11(2,3)19-10(14)13-4-8-6-20(17,18)7-9(5-13)12(8,15)16/h8-9,15-16H,4-7H2,1-3H3
InChIKey
WFZWRAYIMWGGPI-UHFFFAOYSA-N
Compound name
tert-butyl 9,9-dihydroxy-3,3-dioxo-3lambda6-thia-7-azabicyclo[3.3.1]nonane-7-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.10895 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11623 164.8
[M+Na]+ 330.09817 171.1
[M-H]- 306.10167 162.8
[M+NH4]+ 325.14277 183.1
[M+K]+ 346.07211 169.8
[M+H-H2O]+ 290.10621 161.9
[M+HCOO]- 352.10715 170.2
[M+CH3COO]- 366.12280 195.1
[M+Na-2H]- 328.08362 170.1
[M]+ 307.10840 166.5
[M]- 307.10950 166.5
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.