CID 3047913

63868-79-1

Structural Information

Molecular Formula
C24H26N2O2
SMILES
CC1=C[N+](=CC=C1)CC(=O)CCC2=CC=C(C=C2)C(=O)C[N+]3=CC=CC(=C3)C
InChI
InChI=1S/C24H26N2O2/c1-19-5-3-13-25(15-19)17-23(27)12-9-21-7-10-22(11-8-21)24(28)18-26-14-4-6-20(2)16-26/h3-8,10-11,13-16H,9,12,17-18H2,1-2H3/q+2
InChIKey
MTZSUDWJUAEWTO-UHFFFAOYSA-N
Compound name
1-(3-methylpyridin-1-ium-1-yl)-4-[4-[2-(3-methylpyridin-1-ium-1-yl)acetyl]phenyl]butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

374.19943 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.206706 201.0
[M+Na]+ 397.188648 206.0
[M-H]- 373.192154 207.7
[M+NH4]+ 392.233253 208.7
[M+K]+ 413.162588 189.0
[M+H-H2O]+ 357.196690 194.5
[M+HCOO]- 419.197631 217.9
[M+CH3COO]- 433.213281 207.3
[M+Na-2H]- 395.174096 205.6
[M]+ 374.19888142 200.2
[M]- 374.19997858 200.2
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

patents stripe