CID 135460916

5-bromo-6-methylpyrimidin-4-ol

Structural Information

Molecular Formula

C₅H₅BrN₂O

SMILES

CC1=C(C(=O)NC=N1)Br

InChI

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

InChIKey

BIJQLSJJQJIFCL-UHFFFAOYSA-N

Compound name

5-bromo-4-methyl-1H-pyrimidin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 10
Patents: 187.95853 Da
Monoisotopic Mass: 0.6
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]+	188.965806	124.8
[M+Na]+	210.947748	138.7
[M-H]-	186.951254	128.1
[M+NH4]+	205.992353	145.4
[M+K]+	226.921688	127.4
[M+H-H2O]+	170.955790	124.9
[M+HCOO]-	232.956731	144.7
[M+CH3COO]-	246.972381	176.5
[M+Na-2H]-	208.933196	134.5
[M]+	187.95798142	142.7
[M]-	187.95907858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe