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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	308.116226	164.8
[M+Na]+	330.098168	171.1
[M-H]-	306.101674	162.8
[M+NH4]+	325.142773	183.1
[M+K]+	346.072108	169.8
[M+H-H2O]+	290.106210	161.9
[M+HCOO]-	352.107151	170.2
[M+CH3COO]-	366.122801	195.1
[M+Na-2H]-	328.083616	170.1
[M]+	307.10840142	166.5
[M]-	307.10949858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.