CID 2962252

712347-61-0

Structural Information

Molecular Formula

C₁₀H₈BrNO₃

SMILES

C1C(ON=C1C2=CC(=CC=C2)Br)C(=O)O

InChI

InChI=1S/C10H8BrNO3/c11-7-3-1-2-6(4-7)8-5-9(10(13)14)15-12-8/h1-4,9H,5H2,(H,13,14)

InChIKey

PPLKIMIGZSEKTE-UHFFFAOYSA-N

Compound name

3-(3-bromophenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 4
Patents: 268.96875 Da
Monoisotopic Mass: 2.1
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]+	269.97603	150.4
[M+Na]+	291.95797	161.8
[M-H]-	267.96147	158.1
[M+NH4]+	287.00257	168.9
[M+K]+	307.93191	152.2
[M+H-H2O]+	251.96601	150.0
[M+HCOO]-	313.96695	169.2
[M+CH3COO]-	327.98260	188.9
[M+Na-2H]-	289.94342	155.7
[M]+	268.96820	169.1
[M]-	268.96930	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe