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]+ 252.13428 157.0
[M+Na]+ 274.11622 166.3
[M-H]- 250.11972 159.6
[M+NH4]+ 269.16082 173.6
[M+K]+ 290.09016 163.7
[M+H-H2O]+ 234.12426 149.9
[M+HCOO]- 296.12520 175.2
[M+CH3COO]- 310.14085 193.9
[M+Na-2H]- 272.10167 154.0
[M]+ 251.12645 158.1
[M]- 251.12755 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.