CID 12044213

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

Structural Information

Molecular Formula
C10H9ClN2O
SMILES
C1=CC=C(C=C1)CC2=NC(=NO2)CCl
InChI
InChI=1S/C10H9ClN2O/c11-7-9-12-10(14-13-9)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKey
XECLIXXHUYTYJD-UHFFFAOYSA-N
Compound name
5-benzyl-3-(chloromethyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

208.04034 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.04762 141.7
[M+Na]+ 231.02956 157.2
[M+NH4]+ 226.07416 150.6
[M+K]+ 247.00350 151.3
[M-H]- 207.03306 146.1
[M+Na-2H]- 229.01501 150.6
[M]+ 208.03979 145.6
[M]- 208.04089 145.6
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