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]+ 183.03197 130.8
[M+Na]+ 205.01391 142.2
[M-H]- 181.01741 129.8
[M+NH4]+ 200.05851 146.7
[M+K]+ 220.98785 137.7
[M+H-H2O]+ 165.02195 117.9
[M+HCOO]- 227.02289 143.2
[M+CH3COO]- 241.03854 187.4
[M+Na-2H]- 202.99936 137.5
[M]+ 182.02414 128.3
[M]- 182.02524 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.