CID 3066701

1-piperidinepropanoic acid, 2,5-dimethyl-4-oxo-, methyl ester, trans-

Structural Information

Molecular Formula
C11H19NO3
SMILES
C[C@@H]1CC(=O)[C@H](CN1CCC(=O)OC)C
InChI
InChI=1S/C11H19NO3/c1-8-7-12(5-4-11(14)15-3)9(2)6-10(8)13/h8-9H,4-7H2,1-3H3/t8-,9+/m0/s1
InChIKey
LWOQGWVDQHCHRK-DTWKUNHWSA-N
Compound name
methyl 3-[(2R,5S)-2,5-dimethyl-4-oxopiperidin-1-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.13649 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.14377 147.9
[M+Na]+ 236.12571 154.5
[M-H]- 212.12921 149.8
[M+NH4]+ 231.17031 165.7
[M+K]+ 252.09965 153.6
[M+H-H2O]+ 196.13375 141.6
[M+HCOO]- 258.13469 166.2
[M+CH3COO]- 272.15034 189.2
[M+Na-2H]- 234.11116 149.0
[M]+ 213.13594 148.2
[M]- 213.13704 148.2
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.