CID 81128

Bis(6-methyl-2-pyridyl) diketone

Structural Information

Molecular Formula

C₁₄H₁₂N₂O₂

SMILES

CC1=NC(=CC=C1)C(=O)C(=O)C2=CC=CC(=N2)C

InChI

InChI=1S/C14H12N2O2/c1-9-5-3-7-11(15-9)13(17)14(18)12-8-4-6-10(2)16-12/h3-8H,1-2H3

InChIKey

GXRQKSBITVLBQD-UHFFFAOYSA-N

Compound name

1,2-bis(6-methyl-2-pyridinyl)ethane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 240.08987 Da
Monoisotopic Mass: 2.2
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]+	241.097146	152.5
[M+Na]+	263.079088	161.0
[M-H]-	239.082594	156.9
[M+NH4]+	258.123693	167.1
[M+K]+	279.053028	157.5
[M+H-H2O]+	223.087130	143.8
[M+HCOO]-	285.088071	173.1
[M+CH3COO]-	299.103721	193.8
[M+Na-2H]-	261.064536	157.0
[M]+	240.08932142	153.6
[M]-	240.09041858	153.6

Literature stripe

literature stripe

Patent stripe

patents stripe