CID 113292687

2-(6-bromonaphthalen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C13H8BrClN2O
SMILES
C1=CC2=C(C=CC(=C2)Br)C=C1C3=NN=C(O3)CCl
InChI
InChI=1S/C13H8BrClN2O/c14-11-4-3-8-5-10(2-1-9(8)6-11)13-17-16-12(7-15)18-13/h1-6H,7H2
InChIKey
ZOCBTNLABWNHCK-UHFFFAOYSA-N
Compound name
2-(6-bromonaphthalen-2-yl)-5-(chloromethyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.95084 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.95812 161.0
[M+Na]+ 344.94006 176.9
[M-H]- 320.94356 170.1
[M+NH4]+ 339.98466 179.4
[M+K]+ 360.91400 164.5
[M+H-H2O]+ 304.94810 160.3
[M+HCOO]- 366.94904 177.5
[M+CH3COO]- 380.96469 176.3
[M+Na-2H]- 342.92551 169.4
[M]+ 321.95029 185.3
[M]- 321.95139 185.3
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.