CID 205757

Pyridinium, 3,3'-(terephthaloylbis(imino-p-phenylene))bis(1-propyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C36H36N4O2
SMILES
CCC[N+]1=CC=CC(=C1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)C5=C[N+](=CC=C5)CCC
InChI
InChI=1S/C36H34N4O2/c1-3-21-39-23-5-7-31(25-39)27-13-17-33(18-14-27)37-35(41)29-9-11-30(12-10-29)36(42)38-34-19-15-28(16-20-34)32-8-6-24-40(26-32)22-4-2/h5-20,23-26H,3-4,21-22H2,1-2H3/p+2
InChIKey
JVYVMIRYSWLPPH-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[4-(1-propylpyridin-1-ium-3-yl)phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.2838 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.29108 251.3
[M+Na]+ 579.27302 251.9
[M-H]- 555.27652 262.4
[M+NH4]+ 574.31762 249.4
[M+K]+ 595.24696 232.5
[M+H-H2O]+ 539.28106 239.9
[M+HCOO]- 601.28200 267.0
[M+CH3COO]- 615.29765 244.4
[M+Na-2H]- 577.25847 254.3
[M]+ 556.28325 247.8
[M]- 556.28435 247.8
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.