CID 3047917

1,1'-(p-phenylenebis(carbonylmethyl))di-3-picolinium dibromide

Structural Information

Molecular Formula
C22H22N2O2
SMILES
CC1=C[N+](=CC=C1)CC(=O)C2=CC=C(C=C2)C(=O)C[N+]3=CC=CC(=C3)C
InChI
InChI=1S/C22H22N2O2/c1-17-5-3-11-23(13-17)15-21(25)19-7-9-20(10-8-19)22(26)16-24-12-4-6-18(2)14-24/h3-14H,15-16H2,1-2H3/q+2
InChIKey
PMZHGBPXOBJWPY-UHFFFAOYSA-N
Compound name
2-(3-methylpyridin-1-ium-1-yl)-1-[4-[2-(3-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.17540 191.7
[M+Na]+ 369.15734 197.6
[M-H]- 345.16084 198.8
[M+NH4]+ 364.20194 200.5
[M+K]+ 385.13128 181.0
[M+H-H2O]+ 329.16538 185.6
[M+HCOO]- 391.16632 209.2
[M+CH3COO]- 405.18197 201.5
[M+Na-2H]- 367.14279 197.4
[M]+ 346.16757 190.3
[M]- 346.16867 190.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.