CID 121602448

4-(but-3-yn-1-yloxy)-6-chloropyrimidine

Structural Information

Molecular Formula
C8H7ClN2O
SMILES
C#CCCOC1=CC(=NC=N1)Cl
InChI
InChI=1S/C8H7ClN2O/c1-2-3-4-12-8-5-7(9)10-6-11-8/h1,5-6H,3-4H2
InChIKey
BNLRIUBDOZSVTK-UHFFFAOYSA-N
Compound name
4-but-3-ynoxy-6-chloropyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

182.02469 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.031966 130.8
[M+Na]+ 205.013908 142.2
[M-H]- 181.017414 129.8
[M+NH4]+ 200.058513 146.7
[M+K]+ 220.987848 137.7
[M+H-H2O]+ 165.021950 117.9
[M+HCOO]- 227.022891 143.2
[M+CH3COO]- 241.038541 187.4
[M+Na-2H]- 202.999356 137.5
[M]+ 182.02414142 128.3
[M]- 182.02523858 128.3
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.