CID 68403800

Tert-butyl 3-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C13H18BrN3O2
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C2=NC=C(C=N2)Br
InChI
InChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-5-4-9(8-17)11-15-6-10(14)7-16-11/h6-7,9H,4-5,8H2,1-3H3
InChIKey
IOAFGXJQWOPPRP-UHFFFAOYSA-N
Compound name
tert-butyl 3-(5-bromopyrimidin-2-yl)pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

327.05823 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06551 169.0
[M+Na]+ 350.04745 179.3
[M-H]- 326.05095 174.5
[M+NH4]+ 345.09205 185.0
[M+K]+ 366.02139 168.9
[M+H-H2O]+ 310.05549 167.3
[M+HCOO]- 372.05643 183.8
[M+CH3COO]- 386.07208 201.6
[M+Na-2H]- 348.03290 172.4
[M]+ 327.05768 187.5
[M]- 327.05878 187.5
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

patents stripe