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]+ 290.141376 172.3
[M+Na]+ 312.123318 179.3
[M-H]- 288.126824 179.3
[M+NH4]+ 307.167923 183.9
[M+K]+ 328.097258 168.0
[M+H-H2O]+ 272.131360 164.0
[M+HCOO]- 334.132301 192.3
[M+CH3COO]- 348.147951 196.0
[M+Na-2H]- 310.108766 179.5
[M]+ 289.13355142 170.7
[M]- 289.13464858 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.