CID 205735

Quinolinium, 6,6'-(terephthaloyldiimino)bis(1-ethyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C30H28N4O2
SMILES
CC[N+]1=CC=CC2=C1C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5CC)C=C4
InChI
InChI=1S/C30H26N4O2/c1-3-33-17-5-7-21-13-15-25(19-27(21)33)31-29(35)23-9-11-24(12-10-23)30(36)32-26-16-14-22-8-6-18-34(4-2)28(22)20-26/h5-20H,3-4H2,1-2H3/p+2
InChIKey
IJFALUYLILYTIL-UHFFFAOYSA-P
Compound name
1-N,4-N-bis(1-ethylquinolin-1-ium-7-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.22122 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.22850 225.4
[M+Na]+ 499.21044 229.9
[M-H]- 475.21394 233.7
[M+NH4]+ 494.25504 229.8
[M+K]+ 515.18438 211.3
[M+H-H2O]+ 459.21848 216.5
[M+HCOO]- 521.21942 241.9
[M+CH3COO]- 535.23507 230.9
[M+Na-2H]- 497.19589 233.9
[M]+ 476.22067 224.4
[M]- 476.22177 224.4
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.