CID 122155896

Rac-(2r,3r)-1-ethyl-2-(1-methyl-1h-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CCN1[C@@H]([C@H](CCC1=O)C(=O)O)C2=CC=NN2C
InChI
InChI=1S/C12H17N3O3/c1-3-15-10(16)5-4-8(12(17)18)11(15)9-6-7-13-14(9)2/h6-8,11H,3-5H2,1-2H3,(H,17,18)/t8-,11-/m0/s1
InChIKey
TXJDAAXTYICVPI-KWQFWETISA-N
Compound name
(2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.127 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.13428 157.8
[M+Na]+ 274.11622 165.4
[M-H]- 250.11972 159.3
[M+NH4]+ 269.16082 172.1
[M+K]+ 290.09016 162.4
[M+H-H2O]+ 234.12426 149.6
[M+HCOO]- 296.12520 173.7
[M+CH3COO]- 310.14085 192.8
[M+Na-2H]- 272.10167 156.8
[M]+ 251.12645 156.2
[M]- 251.12755 156.2
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.