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]+ 284.11604 162.6
[M+Na]+ 306.09798 170.7
[M-H]- 282.10148 165.1
[M+NH4]+ 301.14258 169.6
[M+K]+ 322.07192 170.0
[M+H-H2O]+ 266.10602 149.5
[M+HCOO]- 328.10696 173.7
[M+CH3COO]- 342.12261 202.1
[M+Na-2H]- 304.08343 165.3
[M]+ 283.10821 174.7
[M]- 283.10931 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.