CID 19928671

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

Structural Information

Molecular Formula
C5H7ClN2O
SMILES
CCC1=NC(=NO1)CCl
InChI
InChI=1S/C5H7ClN2O/c1-2-5-7-4(3-6)8-9-5/h2-3H2,1H3
InChIKey
PGYXLMWYFOXGGN-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-ethyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

146.02469 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.031966 125.5
[M+Na]+ 169.013908 136.1
[M-H]- 145.017414 127.1
[M+NH4]+ 164.058513 145.7
[M+K]+ 184.987848 134.8
[M+H-H2O]+ 129.021950 119.4
[M+HCOO]- 191.022891 143.9
[M+CH3COO]- 205.038541 171.7
[M+Na-2H]- 166.999356 132.8
[M]+ 146.02414142 129.5
[M]- 146.02523858 129.5
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