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

14
Patents

200.07164 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.07892 142.8
[M+Na]+ 223.06086 150.0
[M-H]- 199.06436 146.4
[M+NH4]+ 218.10546 160.2
[M+K]+ 239.03480 147.6
[M+H-H2O]+ 183.06890 135.0
[M+HCOO]- 245.06984 157.0
[M+CH3COO]- 259.08549 154.9
[M+Na-2H]- 221.04631 147.0
[M]+ 200.07109 141.7
[M]- 200.07219 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