CID 53418788

5-bromo-1-methyl-1h-pyrazin-2-one

Structural Information

Molecular Formula

C₅H₅BrN₂O

SMILES

CN1C=C(N=CC1=O)Br

InChI

InChI=1S/C5H5BrN2O/c1-8-3-4(6)7-2-5(8)9/h2-3H,1H3

InChIKey

OUTMOQVYGNSIMU-UHFFFAOYSA-N

Compound name

5-bromo-1-methylpyrazin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
Patents: 187.95853 Da
Monoisotopic Mass: 0.4
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	123.4
[M+Na]+	210.947748	137.8
[M-H]-	186.951254	128.1
[M+NH4]+	205.992353	144.8
[M+K]+	226.921688	127.5
[M+H-H2O]+	170.955790	123.4
[M+HCOO]-	232.956731	144.8
[M+CH3COO]-	246.972381	178.9
[M+Na-2H]-	208.933196	133.8
[M]+	187.95798142	143.1
[M]-	187.95907858	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe