CID 45080959

1588441-02-4

Structural Information

Molecular Formula

C₆H₅BrN₂O

SMILES

C1=CN=C(N=C1)C(=O)CBr

InChI

InChI=1S/C6H5BrN2O/c7-4-5(10)6-8-2-1-3-9-6/h1-3H,4H2

InChIKey

WMHOYHBWJCJLLR-UHFFFAOYSA-N

Compound name

2-bromo-1-pyrimidin-2-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 199.95853 Da
Monoisotopic Mass: 1.0
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]+	200.965806	129.0
[M+Na]+	222.947748	140.9
[M-H]-	198.951254	132.9
[M+NH4]+	217.992353	149.2
[M+K]+	238.921688	130.9
[M+H-H2O]+	182.955790	128.5
[M+HCOO]-	244.956731	149.2
[M+CH3COO]-	258.972381	180.4
[M+Na-2H]-	220.933196	139.0
[M]+	199.95798142	147.7
[M]-	199.95907858	147.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe