CID 122164389

Rac-(4r,5s)-4-(aminomethyl)-1-ethyl-5-(pyridin-4-yl)pyrrolidin-2-one

Structural Information

Molecular Formula
C12H17N3O
SMILES
CCN1[C@@H]([C@H](CC1=O)CN)C2=CC=NC=C2
InChI
InChI=1S/C12H17N3O/c1-2-15-11(16)7-10(8-13)12(15)9-3-5-14-6-4-9/h3-6,10,12H,2,7-8,13H2,1H3/t10-,12-/m1/s1
InChIKey
WJTUJUYEBRMSNH-ZYHUDNBSSA-N
Compound name
(4R,5S)-4-(aminomethyl)-1-ethyl-5-pyridin-4-ylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.13716 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.144436 150.5
[M+Na]+ 242.126378 158.1
[M-H]- 218.129884 154.2
[M+NH4]+ 237.170983 167.8
[M+K]+ 258.100318 154.5
[M+H-H2O]+ 202.134420 142.3
[M+HCOO]- 264.135361 171.7
[M+CH3COO]- 278.151011 190.8
[M+Na-2H]- 240.111826 152.3
[M]+ 219.13661142 148.0
[M]- 219.13770858 148.0
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.