CID 205727

Quinolinium, 6,6'-(2,5-pyridinediylbis(carbonylimino))bis(1-methyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C27H23N5O2
SMILES
C[N+]1=CC=CC2=C1C=CC(=C2)NC(=O)C3=CN=C(C=C3)C(=O)NC4=CC5=C(C=C4)[N+](=CC=C5)C
InChI
InChI=1S/C27H21N5O2/c1-31-13-3-5-18-15-21(8-11-24(18)31)29-26(33)20-7-10-23(28-17-20)27(34)30-22-9-12-25-19(16-22)6-4-14-32(25)2/h3-17H,1-2H3/p+2
InChIKey
ONXAKRPVIUTRTN-UHFFFAOYSA-P
Compound name
2-N,5-N-bis(1-methylquinolin-1-ium-6-yl)pyridine-2,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

449.18518 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.19246 215.3
[M+Na]+ 472.17440 221.2
[M-H]- 448.17790 223.0
[M+NH4]+ 467.21900 219.5
[M+K]+ 488.14834 202.7
[M+H-H2O]+ 432.18244 206.4
[M+HCOO]- 494.18338 231.6
[M+CH3COO]- 508.19903 225.2
[M+Na-2H]- 470.15985 226.0
[M]+ 449.18463 213.9
[M]- 449.18573 213.9
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.