CID 3061768

Brn 5543659

Structural Information

Molecular Formula

C₁₃H₉BrN₂O

SMILES

C1=CC=C(C=C1)N2C3=C(C=CC(=C3)Br)NC2=O

InChI

InChI=1S/C13H9BrN2O/c14-9-6-7-11-12(8-9)16(13(17)15-11)10-4-2-1-3-5-10/h1-8H,(H,15,17)

InChIKey

RRLXUIBBRLNXFH-UHFFFAOYSA-N

Compound name

5-bromo-3-phenyl-1H-benzimidazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 287.98984 Da
Monoisotopic Mass: 3.0
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]+	288.99712	154.5
[M+Na]+	310.97906	169.1
[M-H]-	286.98256	162.0
[M+NH4]+	306.02366	173.8
[M+K]+	326.95300	156.0
[M+H-H2O]+	270.98710	153.7
[M+HCOO]-	332.98804	175.2
[M+CH3COO]-	347.00369	169.5
[M+Na-2H]-	308.96451	162.5
[M]+	287.98929	174.0
[M]-	287.99039	174.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe