CID 33676020

668971-60-6

Structural Information

Molecular Formula

C₁₀H₆BrNO₃

SMILES

C1=CC=C(C(=C1)C2=CC(=NO2)C(=O)O)Br

InChI

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

InChIKey

STNYQQXPSDJBQB-UHFFFAOYSA-N

Compound name

5-(2-bromophenyl)-1,2-oxazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 266.95312 Da
Monoisotopic Mass: 2.6
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]+	267.96040	148.4
[M+Na]+	289.94234	160.8
[M-H]-	265.94584	156.5
[M+NH4]+	284.98694	167.1
[M+K]+	305.91628	151.1
[M+H-H2O]+	249.95038	148.1
[M+HCOO]-	311.95132	168.7
[M+CH3COO]-	325.96697	188.5
[M+Na-2H]-	287.92779	154.7
[M]+	266.95257	168.5
[M]-	266.95367	168.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe