CID 3807911

1-[2-(4-methylphenyl)-2-oxoethyl]-2-(2-pyridinyl)pyridinium bromide

Structural Information

Molecular Formula
C19H17N2O
SMILES
CC1=CC=C(C=C1)C(=O)C[N+]2=CC=CC=C2C3=CC=CC=N3
InChI
InChI=1S/C19H17N2O/c1-15-8-10-16(11-9-15)19(22)14-21-13-5-3-7-18(21)17-6-2-4-12-20-17/h2-13H,14H2,1H3/q+1
InChIKey
ASEQDHWYQXCECG-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-2-(2-pyridin-2-ylpyridin-1-ium-1-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1341 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.14138 172.3
[M+Na]+ 312.12332 179.3
[M-H]- 288.12682 179.3
[M+NH4]+ 307.16792 183.9
[M+K]+ 328.09726 168.0
[M+H-H2O]+ 272.13136 164.0
[M+HCOO]- 334.13230 192.3
[M+CH3COO]- 348.14795 196.0
[M+Na-2H]- 310.10877 179.5
[M]+ 289.13355 170.7
[M]- 289.13465 170.7
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.