CID 10220216

Tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate

Structural Information

Molecular Formula
C10H15NO3S
SMILES
CC(C)(C)OC(=O)N1CC2CC1C(=O)S2
InChI
InChI=1S/C10H15NO3S/c1-10(2,3)14-9(13)11-5-6-4-7(11)8(12)15-6/h6-7H,4-5H2,1-3H3
InChIKey
NRGHTFYSJLCXHO-UHFFFAOYSA-N
Compound name
tert-butyl 3-oxo-2-thia-5-azabicyclo[2.2.1]heptane-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

229.07727 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.08455 154.9
[M+Na]+ 252.06649 163.2
[M-H]- 228.06999 157.0
[M+NH4]+ 247.11109 178.0
[M+K]+ 268.04043 162.4
[M+H-H2O]+ 212.07453 151.6
[M+HCOO]- 274.07547 168.1
[M+CH3COO]- 288.09112 186.7
[M+Na-2H]- 250.05194 154.7
[M]+ 229.07672 158.9
[M]- 229.07782 158.9
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

patents stripe