CID 53488064

1189169-37-6

Structural Information

Molecular Formula

C₆H₅BrN₂O

SMILES

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

InChI

InChI=1S/C6H5BrN2O/c1-4(10)6-8-2-5(7)3-9-6/h2-3H,1H3

InChIKey

NZGSEUQFYKCKRU-UHFFFAOYSA-N

Compound name

1-(5-bromopyrimidin-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 216
Patents: 199.95853 Da
Monoisotopic Mass: 0.9
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	128.5
[M+Na]+	222.947748	141.3
[M-H]-	198.951254	132.8
[M+NH4]+	217.992353	148.9
[M+K]+	238.921688	131.2
[M+H-H2O]+	182.955790	128.1
[M+HCOO]-	244.956731	148.7
[M+CH3COO]-	258.972381	181.4
[M+Na-2H]-	220.933196	137.8
[M]+	199.95798142	147.6
[M]-	199.95907858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe