CID 537819

1-(3-chloro-2-pyrazinyl)-2-methyl-1-propanone

Structural Information

Molecular Formula

C₈H₉ClN₂O

SMILES

CC(C)C(=O)C1=NC=CN=C1Cl

InChI

InChI=1S/C8H9ClN2O/c1-5(2)7(12)6-8(9)11-4-3-10-6/h3-5H,1-2H3

InChIKey

RTRMTLYHWOHSCT-UHFFFAOYSA-N

Compound name

1-(3-chloropyrazin-2-yl)-2-methylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 184.04034 Da
Monoisotopic Mass: 1.8
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]+	185.047616	134.5
[M+Na]+	207.029558	143.9
[M-H]-	183.033064	135.6
[M+NH4]+	202.074163	152.7
[M+K]+	223.003498	140.9
[M+H-H2O]+	167.037600	128.2
[M+HCOO]-	229.038541	150.7
[M+CH3COO]-	243.054191	181.5
[M+Na-2H]-	205.015006	140.0
[M]+	184.03979142	136.9
[M]-	184.04088858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe