CID 122155895

Rac-(2r,3r)-2-(1,5-dimethyl-1h-pyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H17N3O3
SMILES
CCN1[C@@H]([C@H](CC1=O)C(=O)O)C2=C(N(N=C2)C)C
InChI
InChI=1S/C12H17N3O3/c1-4-15-10(16)5-8(12(17)18)11(15)9-6-13-14(3)7(9)2/h6,8,11H,4-5H2,1-3H3,(H,17,18)/t8-,11-/m0/s1
InChIKey
HJRHSOKYQYJCOZ-KWQFWETISA-N
Compound name
(2S,3S)-2-(1,5-dimethylpyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-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]+ 252.134276 157.0
[M+Na]+ 274.116218 166.3
[M-H]- 250.119724 159.6
[M+NH4]+ 269.160823 173.6
[M+K]+ 290.090158 163.7
[M+H-H2O]+ 234.124260 149.9
[M+HCOO]- 296.125201 175.2
[M+CH3COO]- 310.140851 193.9
[M+Na-2H]- 272.101666 154.0
[M]+ 251.12645142 158.1
[M]- 251.12754858 158.1
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.