CID 122164143

Chembl4583389

Structural Information

Molecular Formula
C13H22N4O
SMILES
CC(C)(C)N1[C@@H]([C@H](CC1=O)CN)C2=CN(N=C2)C
InChI
InChI=1S/C13H22N4O/c1-13(2,3)17-11(18)5-9(6-14)12(17)10-7-15-16(4)8-10/h7-9,12H,5-6,14H2,1-4H3/t9-,12+/m1/s1
InChIKey
IENAFQSVQJZSCI-SKDRFNHKSA-N
Compound name
(4R,5S)-4-(aminomethyl)-1-tert-butyl-5-(1-methylpyrazol-4-yl)pyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.17937 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.18665 162.0
[M+Na]+ 273.16859 170.2
[M-H]- 249.17209 165.1
[M+NH4]+ 268.21319 178.9
[M+K]+ 289.14253 167.3
[M+H-H2O]+ 233.17663 154.4
[M+HCOO]- 295.17757 180.6
[M+CH3COO]- 309.19322 197.9
[M+Na-2H]- 271.15404 160.9
[M]+ 250.17882 161.0
[M]- 250.17992 161.0
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.