CID 966714

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

Structural Information

Molecular Formula
C9H7ClN2O
SMILES
C1=CC=C(C=C1)C2=NOC(=N2)CCl
InChI
InChI=1S/C9H7ClN2O/c10-6-8-11-9(12-13-8)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
XMSYUUPMPGDIOE-UHFFFAOYSA-N
Compound name
5-(chloromethyl)-3-phenyl-1,2,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

296
Patents

194.02469 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.03197 137.1
[M+Na]+ 217.01391 147.5
[M-H]- 193.01741 141.9
[M+NH4]+ 212.05851 155.0
[M+K]+ 232.98785 144.5
[M+H-H2O]+ 177.02195 129.5
[M+HCOO]- 239.02289 155.7
[M+CH3COO]- 253.03854 151.1
[M+Na-2H]- 214.99936 144.5
[M]+ 194.02414 140.4
[M]- 194.02524 140.4
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