CID 67959054

Schembl9902726

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

11
Patents

279.12192 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 161.1
[M+Na]+ 302.11114 169.6
[M-H]- 278.11464 161.5
[M+NH4]+ 297.15574 173.0
[M+K]+ 318.08508 169.5
[M+H-H2O]+ 262.11918 146.7
[M+HCOO]- 324.12012 175.9
[M+CH3COO]- 338.13577 210.6
[M+Na-2H]- 300.09659 164.1
[M]+ 279.12137 161.2
[M]- 279.12247 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