CID 1549539

4-(4-bromo-benzylidene)-2-phenyl-4h-oxazol-5-one

Structural Information

Molecular Formula

C₁₆H₁₀BrNO₂

SMILES

C1=CC=C(C=C1)C2=N/C(=C/C3=CC=C(C=C3)Br)/C(=O)O2

InChI

InChI=1S/C16H10BrNO2/c17-13-8-6-11(7-9-13)10-14-16(19)20-15(18-14)12-4-2-1-3-5-12/h1-10H/b14-10+

InChIKey

FKVLAHXEKNXHCF-GXDHUFHOSA-N

Compound name

(4E)-4-[(4-bromophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 326.9895 Da
Monoisotopic Mass: 4.3
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]+	327.996776	167.5
[M+Na]+	349.978718	179.6
[M-H]-	325.982224	179.3
[M+NH4]+	345.023323	184.4
[M+K]+	365.952658	168.3
[M+H-H2O]+	309.986760	166.2
[M+HCOO]-	371.987701	188.1
[M+CH3COO]-	386.003351	181.8
[M+Na-2H]-	347.964166	172.4
[M]+	326.98895142	186.4
[M]-	326.99004858	186.4

Literature stripe

literature stripe

Patent stripe

patents stripe