CID 25180853

Chembl444911

Structural Information

Molecular Formula

C₁₀H₇BrN₂O₃

SMILES

C1=CC(=CC=C1C2=NOC(=N2)CBr)C(=O)O

InChI

InChI=1S/C10H7BrN2O3/c11-5-8-12-9(13-16-8)6-1-3-7(4-2-6)10(14)15/h1-4H,5H2,(H,14,15)

InChIKey

VEDJRICOOJWALB-UHFFFAOYSA-N

Compound name

4-[5-(bromomethyl)-1,2,4-oxadiazol-3-yl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 281.964 Da
Monoisotopic Mass: 1.9
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]+	282.97128	151.0
[M+Na]+	304.95322	163.3
[M-H]-	280.95672	157.7
[M+NH4]+	299.99782	167.8
[M+K]+	320.92716	153.5
[M+H-H2O]+	264.96126	149.9
[M+HCOO]-	326.96220	170.0
[M+CH3COO]-	340.97785	191.1
[M+Na-2H]-	302.93867	157.2
[M]+	281.96345	171.5
[M]-	281.96455	171.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.