CID 137213742

5-(chloromethyl)-3-(1h-pyrazol-4-yl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C6H5ClN4O
SMILES
C1=C(C=NN1)C2=NOC(=N2)CCl
InChI
InChI=1S/C6H5ClN4O/c7-1-5-10-6(11-12-5)4-2-8-9-3-4/h2-3H,1H2,(H,8,9)
InChIKey
WGXXPOQZYPNRIX-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(1H-pyrazol-4-yl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.01518 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.022456 132.5
[M+Na]+ 207.004398 144.3
[M-H]- 183.007904 133.9
[M+NH4]+ 202.049003 149.1
[M+K]+ 222.978338 141.3
[M+H-H2O]+ 167.012440 123.9
[M+HCOO]- 229.013381 149.8
[M+CH3COO]- 243.029031 146.1
[M+Na-2H]- 204.989846 138.6
[M]+ 184.01463142 135.7
[M]- 184.01572858 135.7
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.