CID 16227917

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

Structural Information

Molecular Formula
C6H9ClN2O
SMILES
CCCC1=NOC(=N1)CCl
InChI
InChI=1S/C6H9ClN2O/c1-2-3-5-8-6(4-7)10-9-5/h2-4H2,1H3
InChIKey
GBSUHSDLMMIZEP-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-propyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

160.04034 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.047616 130.2
[M+Na]+ 183.029558 140.4
[M-H]- 159.033064 131.6
[M+NH4]+ 178.074163 149.9
[M+K]+ 199.003498 138.8
[M+H-H2O]+ 143.037600 123.9
[M+HCOO]- 205.038541 148.3
[M+CH3COO]- 219.054191 174.7
[M+Na-2H]- 181.015006 137.0
[M]+ 160.03979142 134.6
[M]- 160.04088858 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