CID 21431593

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

Structural Information

Molecular Formula
C6H9ClN2O
SMILES
CCCC1=NC(=NO1)CCl
InChI
InChI=1S/C6H9ClN2O/c1-2-3-6-8-5(4-7)9-10-6/h2-4H2,1H3
InChIKey
IGQFDWPUPCUBDO-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-propyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

160.04034 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.04762 130.2
[M+Na]+ 183.02956 140.4
[M-H]- 159.03306 131.6
[M+NH4]+ 178.07416 149.9
[M+K]+ 199.00350 138.8
[M+H-H2O]+ 143.03760 123.9
[M+HCOO]- 205.03854 148.3
[M+CH3COO]- 219.05419 174.7
[M+Na-2H]- 181.01501 137.0
[M]+ 160.03979 134.6
[M]- 160.04089 134.6
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

patents stripe