CID 63988927

4-[5-(chloromethyl)-1,2,4-oxadiazol-3-yl]pyrimidine

Structural Information

Molecular Formula
C7H5ClN4O
SMILES
C1=CN=CN=C1C2=NOC(=N2)CCl
InChI
InChI=1S/C7H5ClN4O/c8-3-6-11-7(12-13-6)5-1-2-9-4-10-5/h1-2,4H,3H2
InChIKey
ZPBYOBMASVOHIT-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-pyrimidin-4-yl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.01518 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.022456 136.4
[M+Na]+ 219.004398 147.5
[M-H]- 195.007904 138.4
[M+NH4]+ 214.049003 151.3
[M+K]+ 234.978338 144.7
[M+H-H2O]+ 179.012440 127.0
[M+HCOO]- 241.013381 152.7
[M+CH3COO]- 255.029031 149.5
[M+Na-2H]- 216.989846 144.4
[M]+ 196.01463142 139.7
[M]- 196.01572858 139.7
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.