CID 122155896

1969288-47-8

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 158.8
[M+Na]+ 274.11622 168.8
[M+NH4]+ 269.16082 163.9
[M+K]+ 290.09016 166.6
[M-H]- 250.11972 158.3
[M+Na-2H]- 272.10167 161.5
[M]+ 251.12645 159.6
[M]- 251.12755 159.6
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.