CID 22593724

2-acetamido-5-bromopyrimidine

Structural Information

Molecular Formula

C₆H₆BrN₃O

SMILES

CC(=O)NC1=NC=C(C=N1)Br

InChI

InChI=1S/C6H6BrN3O/c1-4(11)10-6-8-2-5(7)3-9-6/h2-3H,1H3,(H,8,9,10,11)

InChIKey

LKFUSWVVQGECDI-UHFFFAOYSA-N

Compound name

N-(5-bromopyrimidin-2-yl)acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 214.96942 Da
Monoisotopic Mass: -0.1
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]+	215.976696	132.7
[M+Na]+	237.958638	144.6
[M-H]-	213.962144	136.8
[M+NH4]+	233.003243	152.2
[M+K]+	253.932578	134.0
[M+H-H2O]+	197.966680	131.4
[M+HCOO]-	259.967621	153.7
[M+CH3COO]-	273.983271	185.3
[M+Na-2H]-	235.944086	142.2
[M]+	214.96887142	150.9
[M]-	214.96996858	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe