CID 67959054

Tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CC(C)(C)OC(=O)C(C#N)C1=NC(=CC(=N1)OC)OC
InChI
InChI=1S/C13H17N3O4/c1-13(2,3)20-12(17)8(7-14)11-15-9(18-4)6-10(16-11)19-5/h6,8H,1-5H3
InChIKey
UAJMWKLWAVQIHI-UHFFFAOYSA-N
Compound name
tert-butyl 2-cyano-2-(4,6-dimethoxypyrimidin-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

279.12192 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.129196 161.1
[M+Na]+ 302.111138 169.6
[M-H]- 278.114644 161.5
[M+NH4]+ 297.155743 173.0
[M+K]+ 318.085078 169.5
[M+H-H2O]+ 262.119180 146.7
[M+HCOO]- 324.120121 175.9
[M+CH3COO]- 338.135771 210.6
[M+Na-2H]- 300.096586 164.1
[M]+ 279.12137142 161.2
[M]- 279.12246858 161.2
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