CID 135741322

3-(4-bromophenyl)-1,2,4-oxadiazol-5(4h)-one

Structural Information

Molecular Formula
C8H5BrN2O2
SMILES
C1=CC(=CC=C1C2=NOC(=O)N2)Br
InChI
InChI=1S/C8H5BrN2O2/c9-6-3-1-5(2-4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)
InChIKey
INJVJPDDSBYUMW-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-4H-1,2,4-oxadiazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

239.95345 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.960726 139.2
[M+Na]+ 262.942668 152.9
[M-H]- 238.946174 146.2
[M+NH4]+ 257.987273 157.9
[M+K]+ 278.916608 142.6
[M+H-H2O]+ 222.950710 138.7
[M+HCOO]- 284.951651 159.7
[M+CH3COO]- 298.967301 154.9
[M+Na-2H]- 260.928116 147.6
[M]+ 239.95290142 158.4
[M]- 239.95399858 158.4
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