CID 18332312

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

Structural Information

Molecular Formula
C9H13ClN2O
SMILES
C1CCC(CC1)C2=NC(=NO2)CCl
InChI
InChI=1S/C9H13ClN2O/c10-6-8-11-9(13-12-8)7-4-2-1-3-5-7/h7H,1-6H2
InChIKey
NIMUCISAHGYZIW-UHFFFAOYSA-N
Compound name
3-(chloromethyl)-5-cyclohexyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

200.07164 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.078916 142.8
[M+Na]+ 223.060858 150.0
[M-H]- 199.064364 146.4
[M+NH4]+ 218.105463 160.2
[M+K]+ 239.034798 147.6
[M+H-H2O]+ 183.068900 135.0
[M+HCOO]- 245.069841 157.0
[M+CH3COO]- 259.085491 154.9
[M+Na-2H]- 221.046306 147.0
[M]+ 200.07109142 141.7
[M]- 200.07218858 141.7
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

patents stripe