CID 125452840

Tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate

Structural Information

Molecular Formula
C13H18ClN3O2
SMILES
CC1=CN=C(N=C1C2CN(C2)C(=O)OC(C)(C)C)Cl
InChI
InChI=1S/C13H18ClN3O2/c1-8-5-15-11(14)16-10(8)9-6-17(7-9)12(18)19-13(2,3)4/h5,9H,6-7H2,1-4H3
InChIKey
KINCWMIBYFWLSX-UHFFFAOYSA-N
Compound name
tert-butyl 3-(2-chloro-5-methylpyrimidin-4-yl)azetidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.10876 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.116036 162.6
[M+Na]+ 306.097978 170.7
[M-H]- 282.101484 165.1
[M+NH4]+ 301.142583 169.6
[M+K]+ 322.071918 170.0
[M+H-H2O]+ 266.106020 149.5
[M+HCOO]- 328.106961 173.7
[M+CH3COO]- 342.122611 202.1
[M+Na-2H]- 304.083426 165.3
[M]+ 283.10821142 174.7
[M]- 283.10930858 174.7
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.