CID 117979760

1688629-25-5

Structural Information

Molecular Formula

C₆H₅BrN₂O₂

SMILES

C1=C(C=NC(=N1)C(=O)CBr)O

InChI

InChI=1S/C6H5BrN2O2/c7-1-5(11)6-8-2-4(10)3-9-6/h2-3,10H,1H2

InChIKey

CBHUPLPQIDWMKR-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-hydroxypyrimidin-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 215.95345 Da
Monoisotopic Mass: 0.7
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]+	216.96073	132.2
[M+Na]+	238.94267	144.4
[M-H]-	214.94617	135.1
[M+NH4]+	233.98727	151.2
[M+K]+	254.91661	133.8
[M+H-H2O]+	198.95071	131.7
[M+HCOO]-	260.95165	151.1
[M+CH3COO]-	274.96730	180.9
[M+Na-2H]-	236.92812	140.9
[M]+	215.95290	150.8
[M]-	215.95400	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe