CID 135988487

26904-01-8

Structural Information

Molecular Formula

C₈H₅BrN₂O₂

SMILES

C1=CC(=CC(=C1)Br)C2=NOC(=O)N2

InChI

InChI=1S/C8H5BrN2O2/c9-6-3-1-2-5(4-6)7-10-8(12)13-11-7/h1-4H,(H,10,11,12)

InChIKey

WUSUENNDIGIWCF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 239.95345 Da
Monoisotopic Mass: 2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe