CID 3047915

1,1'-(p-phenylenebis(carbonylmethyl))di-2-picolinium dibromide

Structural Information

Molecular Formula

C₂₂H₂₂N₂O₂

SMILES

CC1=CC=CC=[N+]1CC(=O)C2=CC=C(C=C2)C(=O)C[N+]3=CC=CC=C3C

InChI

InChI=1S/C22H22N2O2/c1-17-7-3-5-13-23(17)15-21(25)19-9-11-20(12-10-19)22(26)16-24-14-6-4-8-18(24)2/h3-14H,15-16H2,1-2H3/q+2

InChIKey

IBVSSJDGSBRPIH-UHFFFAOYSA-N

Compound name

2-(2-methylpyridin-1-ium-1-yl)-1-[4-[2-(2-methylpyridin-1-ium-1-yl)acetyl]phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 346.16812 Da
Monoisotopic Mass: 3.9
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]+	347.175396	191.7
[M+Na]+	369.157338	197.6
[M-H]-	345.160844	198.8
[M+NH4]+	364.201943	200.5
[M+K]+	385.131278	181.0
[M+H-H2O]+	329.165380	185.6
[M+HCOO]-	391.166321	209.2
[M+CH3COO]-	405.181971	201.5
[M+Na-2H]-	367.142786	197.4
[M]+	346.16757142	190.3
[M]-	346.16866858	190.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.