CID 25180666

Chembl447197

Structural Information

Molecular Formula

C₁₁H₉BrN₂O₃

SMILES

COC(=O)C1=CC=C(C=C1)C2=NOC(=N2)CBr

InChI

InChI=1S/C11H9BrN2O3/c1-16-11(15)8-4-2-7(3-5-8)10-13-9(6-12)17-14-10/h2-5H,6H2,1H3

InChIKey

NPVQVHHRNFJNJP-UHFFFAOYSA-N

Compound name

methyl 4-[5-(bromomethyl)-1,2,4-oxadiazol-3-yl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 295.97964 Da
Monoisotopic Mass: 2.2
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]+	296.98692	154.9
[M+Na]+	318.96886	167.4
[M-H]-	294.97236	162.9
[M+NH4]+	314.01346	172.0
[M+K]+	334.94280	158.3
[M+H-H2O]+	278.97690	153.5
[M+HCOO]-	340.97784	175.1
[M+CH3COO]-	354.99349	195.6
[M+Na-2H]-	316.95431	161.1
[M]+	295.97909	177.5
[M]-	295.98019	177.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.