CID 118464538

Tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate

Structural Information

Molecular Formula
C12H16ClN3O2
SMILES
CC(C)(C)OC(=O)N1CC(C1)C2=NC(=NC=C2)Cl
InChI
InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-6-8(7-16)9-4-5-14-10(13)15-9/h4-5,8H,6-7H2,1-3H3
InChIKey
MMDSXMCVAPDSFI-UHFFFAOYSA-N
Compound name
tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

269.0931 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.10038 157.6
[M+Na]+ 292.08232 165.2
[M-H]- 268.08582 159.9
[M+NH4]+ 287.12692 164.9
[M+K]+ 308.05626 164.8
[M+H-H2O]+ 252.09036 144.4
[M+HCOO]- 314.09130 169.0
[M+CH3COO]- 328.10695 198.0
[M+Na-2H]- 290.06777 161.6
[M]+ 269.09255 168.9
[M]- 269.09365 168.9
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