CID 2735532

5-(bromoacetyl)-3-phenylisoxazole

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

C1=CC=C(C=C1)C2=NOC(=C2)C(=O)CBr

InChI

InChI=1S/C11H8BrNO2/c12-7-10(14)11-6-9(13-15-11)8-4-2-1-3-5-8/h1-6H,7H2

InChIKey

XTBXGZOVSCTNEC-UHFFFAOYSA-N

Compound name

2-bromo-1-(3-phenyl-1,2-oxazol-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 146
Patents: 264.97385 Da
Monoisotopic Mass: 2.8
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]+	265.98113	150.2
[M+Na]+	287.96307	161.9
[M-H]-	263.96657	159.0
[M+NH4]+	283.00767	169.4
[M+K]+	303.93701	152.5
[M+H-H2O]+	247.97111	149.6
[M+HCOO]-	309.97205	171.4
[M+CH3COO]-	323.98770	190.7
[M+Na-2H]-	285.94852	156.9
[M]+	264.97330	170.6
[M]-	264.97440	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe