CID 16641471

(5-(4-bromophenyl)-3-isoxazolyl)methanol

Structural Information

Molecular Formula

C₁₀H₈BrNO₂

SMILES

C1=CC(=CC=C1C2=CC(=NO2)CO)Br

InChI

InChI=1S/C10H8BrNO2/c11-8-3-1-7(2-4-8)10-5-9(6-13)12-14-10/h1-5,13H,6H2

InChIKey

RLIPRZYWGPFTQY-UHFFFAOYSA-N

Compound name

[5-(4-bromophenyl)-1,2-oxazol-3-yl]methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 252.97385 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]+	253.98113	146.5
[M+Na]+	275.96307	159.2
[M-H]-	251.96657	154.5
[M+NH4]+	271.00767	166.1
[M+K]+	291.93701	149.1
[M+H-H2O]+	235.97111	146.3
[M+HCOO]-	297.97205	167.4
[M+CH3COO]-	311.98770	186.5
[M+Na-2H]-	273.94852	153.9
[M]+	252.97330	166.5
[M]-	252.97440	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe