CID 122163407

Rac-methyl (3r,4r)-4-methyl-1-[(pyrimidin-2-yl)methyl]pyrrolidine-3-carboxylate

Structural Information

Molecular Formula
C12H17N3O2
SMILES
C[C@@H]1CN(C[C@H]1C(=O)OC)CC2=NC=CC=N2
InChI
InChI=1S/C12H17N3O2/c1-9-6-15(7-10(9)12(16)17-2)8-11-13-4-3-5-14-11/h3-5,9-10H,6-8H2,1-2H3/t9-,10-/m1/s1
InChIKey
CTCDXBJAGBCIJN-NXEZZACHSA-N
Compound name
methyl (3S,4S)-4-methyl-1-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

235.13208 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.13936 154.2
[M+Na]+ 258.12130 161.3
[M-H]- 234.12480 156.7
[M+NH4]+ 253.16590 169.6
[M+K]+ 274.09524 159.1
[M+H-H2O]+ 218.12934 145.0
[M+HCOO]- 280.13028 172.7
[M+CH3COO]- 294.14593 190.5
[M+Na-2H]- 256.10675 155.9
[M]+ 235.13153 154.2
[M]- 235.13263 154.2
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.