CID 16227895

3-butyl-5-(chloromethyl)-1,2,4-oxadiazole

Structural Information

Molecular Formula
C7H11ClN2O
SMILES
CCCCC1=NOC(=N1)CCl
InChI
InChI=1S/C7H11ClN2O/c1-2-3-4-6-9-7(5-8)11-10-6/h2-5H2,1H3
InChIKey
NLICAZMQVLJBFB-UHFFFAOYSA-N
Compound name
3-butyl-5-(chloromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.05598 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06326 134.9
[M+Na]+ 197.04520 144.7
[M-H]- 173.04870 136.2
[M+NH4]+ 192.08980 154.1
[M+K]+ 213.01914 142.9
[M+H-H2O]+ 157.05324 128.4
[M+HCOO]- 219.05418 152.6
[M+CH3COO]- 233.06983 177.7
[M+Na-2H]- 195.03065 141.1
[M]+ 174.05543 139.7
[M]- 174.05653 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.