CID 316819

1-(pyrazin-2-yl)butan-1-one

Structural Information

Molecular Formula

C₈H₁₀N₂O

SMILES

CCCC(=O)C1=NC=CN=C1

InChI

InChI=1S/C8H10N2O/c1-2-3-8(11)7-6-9-4-5-10-7/h4-6H,2-3H2,1H3

InChIKey

JYMZPEKUDHEXFN-UHFFFAOYSA-N

Compound name

1-pyrazin-2-ylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 150.07932 Da
Monoisotopic Mass: 1.0
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]+	151.086596	130.4
[M+Na]+	173.068538	138.3
[M-H]-	149.072044	131.2
[M+NH4]+	168.113143	148.8
[M+K]+	189.042478	136.8
[M+H-H2O]+	133.076580	123.1
[M+HCOO]-	195.077521	152.1
[M+CH3COO]-	209.093171	175.7
[M+Na-2H]-	171.053986	138.1
[M]+	150.07877142	131.1
[M]-	150.07986858	131.1

Literature stripe

literature stripe

Patent stripe

patents stripe