CID 3064076

4-picolinium, 1,1'-(p-phenylenedimethylene)bis-, dibromide

Structural Information

Molecular Formula
C20H22N2
SMILES
CC1=CC=[N+](C=C1)CC2=CC=C(C=C2)C[N+]3=CC=C(C=C3)C
InChI
InChI=1S/C20H22N2/c1-17-7-11-21(12-8-17)15-19-3-5-20(6-4-19)16-22-13-9-18(2)10-14-22/h3-14H,15-16H2,1-2H3/q+2
InChIKey
FWAFPPKALBHUQN-UHFFFAOYSA-N
Compound name
4-methyl-1-[[4-[(4-methylpyridin-1-ium-1-yl)methyl]phenyl]methyl]pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

290.17828 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.185556 178.4
[M+Na]+ 313.167498 185.7
[M-H]- 289.171004 185.6
[M+NH4]+ 308.212103 190.1
[M+K]+ 329.141438 168.5
[M+H-H2O]+ 273.175540 172.8
[M+HCOO]- 335.176481 197.9
[M+CH3COO]- 349.192131 192.8
[M+Na-2H]- 311.152946 187.2
[M]+ 290.17773142 176.4
[M]- 290.17882858 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe