CID 126842159

Tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate

Structural Information

Molecular Formula
C12H17BrN4O2
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=NC(=NC=C2Br)N
InChI
InChI=1S/C12H17BrN4O2/c1-12(2,3)19-11(18)17-5-7(6-17)9-8(13)4-15-10(14)16-9/h4,7H,5-6H2,1-3H3,(H2,14,15,16)
InChIKey
DTHOUJJKYMOPEV-UHFFFAOYSA-N
Compound name
tert-butyl 3-(2-amino-5-bromopyrimidin-4-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.0535 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.06078 163.1
[M+Na]+ 351.04272 172.2
[M-H]- 327.04622 167.9
[M+NH4]+ 346.08732 171.0
[M+K]+ 367.01666 164.5
[M+H-H2O]+ 311.05076 155.3
[M+HCOO]- 373.05170 177.3
[M+CH3COO]- 387.06735 208.4
[M+Na-2H]- 349.02817 167.4
[M]+ 328.05295 188.7
[M]- 328.05405 188.7
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.