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

77
Patents

239.95345 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.96073 139.2
[M+Na]+ 262.94267 152.9
[M-H]- 238.94617 146.2
[M+NH4]+ 257.98727 157.9
[M+K]+ 278.91661 142.6
[M+H-H2O]+ 222.95071 138.7
[M+HCOO]- 284.95165 159.7
[M+CH3COO]- 298.96730 154.9
[M+Na-2H]- 260.92812 147.6
[M]+ 239.95290 158.4
[M]- 239.95400 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