CID 91621614

35962-11-9

Structural Information

Molecular Formula

C₉H₆BrNO₂

SMILES

C1=CC(=CC=C1C2=COC(=O)N2)Br

InChI

InChI=1S/C9H6BrNO2/c10-7-3-1-6(2-4-7)8-5-13-9(12)11-8/h1-5H,(H,11,12)

InChIKey

OHZYIXHKAQQQQS-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-3H-1,3-oxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 238.95819 Da
Monoisotopic Mass: 2.0
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]+	239.965466	141.0
[M+Na]+	261.947408	154.3
[M-H]-	237.950914	149.2
[M+NH4]+	256.992013	161.0
[M+K]+	277.921348	143.9
[M+H-H2O]+	221.955450	141.1
[M+HCOO]-	283.956391	162.3
[M+CH3COO]-	297.972041	156.9
[M+Na-2H]-	259.932856	148.9
[M]+	238.95764142	160.0
[M]-	238.95873858	160.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe