CID 165604223

2731008-38-9

Structural Information

Molecular Formula
C13H18BrN3O2
SMILES
CC(C)(C)OC(=O)N1CC(C1)CC2=NC=C(C=N2)Br
InChI
InChI=1S/C13H18BrN3O2/c1-13(2,3)19-12(18)17-7-9(8-17)4-11-15-5-10(14)6-16-11/h5-6,9H,4,7-8H2,1-3H3
InChIKey
SAIOXLLLHDUGLP-UHFFFAOYSA-N
Compound name
tert-butyl 3-[(5-bromopyrimidin-2-yl)methyl]azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.05823 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06551 160.7
[M+Na]+ 350.04745 169.9
[M-H]- 326.05095 165.6
[M+NH4]+ 345.09205 169.2
[M+K]+ 366.02139 162.5
[M+H-H2O]+ 310.05549 153.8
[M+HCOO]- 372.05643 174.5
[M+CH3COO]- 386.07208 206.0
[M+Na-2H]- 348.03290 166.1
[M]+ 327.05768 188.1
[M]- 327.05878 188.1
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.