CID 122240437

2098092-67-0

Structural Information

Molecular Formula

C₆H₃BrN₄O

SMILES

C1=C(C=NC(=N1)C2=NOC=N2)Br

InChI

InChI=1S/C6H3BrN4O/c7-4-1-8-5(9-2-4)6-10-3-12-11-6/h1-3H

InChIKey

YSSRPBFOFUEZOB-UHFFFAOYSA-N

Compound name

3-(5-bromopyrimidin-2-yl)-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 225.94902 Da
Monoisotopic Mass: 0.8
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]+	226.956296	133.1
[M+Na]+	248.938238	147.2
[M-H]-	224.941744	138.7
[M+NH4]+	243.982843	150.3
[M+K]+	264.912178	138.1
[M+H-H2O]+	208.946280	131.4
[M+HCOO]-	270.947221	152.9
[M+CH3COO]-	284.962871	148.8
[M+Na-2H]-	246.923686	143.6
[M]+	225.94847142	153.3
[M]-	225.94956858	153.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.