CID 146676940

(5~{r})-5-~{tert}-butyl-2-methyl-1-oxidanyl-pyrazolidin-3-one

Structural Information

Molecular Formula
C8H16N2O2
SMILES
CC(C)(C)[C@H]1CC(=O)N(N1O)C
InChI
InChI=1S/C8H16N2O2/c1-8(2,3)6-5-7(11)9(4)10(6)12/h6,12H,5H2,1-4H3/t6-/m1/s1
InChIKey
WSOJYUWEGFKKBH-ZCFIWIBFSA-N
Compound name
(5R)-5-tert-butyl-1-hydroxy-2-methylpyrazolidin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.12119 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.12847 139.2
[M+Na]+ 195.11041 148.0
[M-H]- 171.11391 139.3
[M+NH4]+ 190.15501 158.9
[M+K]+ 211.08435 146.8
[M+H-H2O]+ 155.11845 134.0
[M+HCOO]- 217.11939 156.8
[M+CH3COO]- 231.13504 178.2
[M+Na-2H]- 193.09586 141.8
[M]+ 172.12064 138.5
[M]- 172.12174 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.