CID 50928512

5-(chloromethyl)-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole

Structural Information

Molecular Formula
C11H11ClN2O
SMILES
CC1=CC=CC=C1CC2=NOC(=N2)CCl
InChI
InChI=1S/C11H11ClN2O/c1-8-4-2-3-5-9(8)6-10-13-11(7-12)15-14-10/h2-5H,6-7H2,1H3
InChIKey
CASXRBXDYGZQLJ-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-[(2-methylphenyl)methyl]-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.05598 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.06326 146.6
[M+Na]+ 245.04520 157.2
[M-H]- 221.04870 151.5
[M+NH4]+ 240.08980 163.8
[M+K]+ 261.01914 153.6
[M+H-H2O]+ 205.05324 138.9
[M+HCOO]- 267.05418 164.6
[M+CH3COO]- 281.06983 160.1
[M+Na-2H]- 243.03065 152.2
[M]+ 222.05543 151.0
[M]- 222.05653 151.0
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

No patent data available for this compound.