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]+ 197.02246 136.4
[M+Na]+ 219.00440 147.5
[M-H]- 195.00790 138.4
[M+NH4]+ 214.04900 151.3
[M+K]+ 234.97834 144.7
[M+H-H2O]+ 179.01244 127.0
[M+HCOO]- 241.01338 152.7
[M+CH3COO]- 255.02903 149.5
[M+Na-2H]- 216.98985 144.4
[M]+ 196.01463 139.7
[M]- 196.01573 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.