CID 22831701

887408-14-2

Structural Information

Molecular Formula

C₁₀H₆BrNO₃

SMILES

C1=CC(=CC=C1C2=C(C=NO2)C(=O)O)Br

InChI

InChI=1S/C10H6BrNO3/c11-7-3-1-6(2-4-7)9-8(10(13)14)5-12-15-9/h1-5H,(H,13,14)

InChIKey

JACKYDJBTWSWKS-UHFFFAOYSA-N

Compound name

5-(4-bromophenyl)-1,2-oxazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 266.95312 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]+	267.960396	148.4
[M+Na]+	289.942338	160.8
[M-H]-	265.945844	156.5
[M+NH4]+	284.986943	167.1
[M+K]+	305.916278	151.1
[M+H-H2O]+	249.950380	148.1
[M+HCOO]-	311.951321	168.7
[M+CH3COO]-	325.966971	188.5
[M+Na-2H]-	287.927786	154.7
[M]+	266.95257142	168.5
[M]-	266.95366858	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe