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]+ 173.128466 139.2
[M+Na]+ 195.110408 148.0
[M-H]- 171.113914 139.3
[M+NH4]+ 190.155013 158.9
[M+K]+ 211.084348 146.8
[M+H-H2O]+ 155.118450 134.0
[M+HCOO]- 217.119391 156.8
[M+CH3COO]- 231.135041 178.2
[M+Na-2H]- 193.095856 141.8
[M]+ 172.12064142 138.5
[M]- 172.12173858 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.