CID 5273946

5-ethynyl-2,4-dimethoxypyrimidine

Structural Information

Molecular Formula
C8H8N2O2
SMILES
COC1=NC(=NC=C1C#C)OC
InChI
InChI=1S/C8H8N2O2/c1-4-6-5-9-8(12-3)10-7(6)11-2/h1,5H,2-3H3
InChIKey
XLESKJZVDQPHLY-UHFFFAOYSA-N
Compound name
5-ethynyl-2,4-dimethoxypyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

164.05858 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.06586 128.0
[M+Na]+ 187.04780 139.4
[M-H]- 163.05130 127.6
[M+NH4]+ 182.09240 144.1
[M+K]+ 203.02174 137.3
[M+H-H2O]+ 147.05584 114.8
[M+HCOO]- 209.05678 144.9
[M+CH3COO]- 223.07243 186.8
[M+Na-2H]- 185.03325 134.5
[M]+ 164.05803 125.6
[M]- 164.05913 125.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe