CID 3052428

Pyridinium, 3,3'-(terephthaloyldiimino)bis(1-methyl-, di-p-toluenesulfonate

Structural Information

Molecular Formula
C20H20N4O2
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=C[N+](=CC=C3)C
InChI
InChI=1S/C20H18N4O2/c1-23-11-3-5-17(13-23)21-19(25)15-7-9-16(10-8-15)20(26)22-18-6-4-12-24(2)14-18/h3-14H,1-2H3/p+2
InChIKey
PIBMEDBCFLFOGD-UHFFFAOYSA-P
Compound name
1-N,4-N-bis(1-methylpyridin-1-ium-3-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

348.15863 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.16591 187.2
[M+Na]+ 371.14785 192.2
[M-H]- 347.15135 194.7
[M+NH4]+ 366.19245 195.4
[M+K]+ 387.12179 176.0
[M+H-H2O]+ 331.15589 181.1
[M+HCOO]- 393.15683 207.6
[M+CH3COO]- 407.17248 203.8
[M+Na-2H]- 369.13330 195.7
[M]+ 348.15808 183.8
[M]- 348.15918 183.8
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.