CID 58567720

2230803-27-5

Structural Information

Molecular Formula

C₅H₅BrN₂O

SMILES

CC(=O)C1=NC=C(N1)Br

InChI

InChI=1S/C5H5BrN2O/c1-3(9)5-7-2-4(6)8-5/h2H,1H3,(H,7,8)

InChIKey

QIULLFCKBYDMCJ-UHFFFAOYSA-N

Compound name

1-(5-bromo-1H-imidazol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 187.95853 Da
Monoisotopic Mass: 1.1
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]+	188.96581	129.6
[M+Na]+	210.94775	142.5
[M-H]-	186.95125	132.7
[M+NH4]+	205.99235	151.5
[M+K]+	226.92169	132.0
[M+H-H2O]+	170.95579	129.5
[M+HCOO]-	232.95673	149.3
[M+CH3COO]-	246.97238	176.2
[M+Na-2H]-	208.93320	136.3
[M]+	187.95798	147.0
[M]-	187.95908	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe