CID 736967

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

Structural Information

Molecular Formula
C10H9ClN2O2
SMILES
COC1=CC=C(C=C1)C2=NOC(=N2)CCl
InChI
InChI=1S/C10H9ClN2O2/c1-14-8-4-2-7(3-5-8)10-12-9(6-11)15-13-10/h2-5H,6H2,1H3
InChIKey
DNEALSFRYSYSDL-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-(4-methoxyphenyl)-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

224.03525 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.042526 144.7
[M+Na]+ 247.024468 155.5
[M-H]- 223.027974 149.7
[M+NH4]+ 242.069073 161.7
[M+K]+ 262.998408 152.7
[M+H-H2O]+ 207.032510 137.1
[M+HCOO]- 269.033451 163.2
[M+CH3COO]- 283.049101 185.3
[M+Na-2H]- 245.009916 150.8
[M]+ 224.03470142 150.2
[M]- 224.03579858 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe