CID 3264666

5-bromo-3-methyl-2-(methylthio)pyrimidin-4(3h)-one

Structural Information

Molecular Formula

C₆H₇BrN₂OS

SMILES

CN1C(=O)C(=CN=C1SC)Br

InChI

InChI=1S/C6H7BrN2OS/c1-9-5(10)4(7)3-8-6(9)11-2/h3H,1-2H3

InChIKey

RQCGQRXVWJCBGM-UHFFFAOYSA-N

Compound name

5-bromo-3-methyl-2-methylsulfanylpyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 81
Patents: 233.94624 Da
Monoisotopic Mass: 1.3
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]+	234.95352	126.3
[M+Na]+	256.93546	141.7
[M-H]-	232.93896	131.6
[M+NH4]+	251.98006	147.0
[M+K]+	272.90940	130.0
[M+H-H2O]+	216.94350	126.7
[M+HCOO]-	278.94444	142.7
[M+CH3COO]-	292.96009	186.4
[M+Na-2H]-	254.92091	132.9
[M]+	233.94569	148.8
[M]-	233.94679	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe