CID 203422

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

Structural Information

Molecular Formula
C28H24N4O2
SMILES
C[N+]1=CC=CC2=C1C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC5=C(C=CC=[N+]5C)C=C4
InChI
InChI=1S/C28H22N4O2/c1-31-15-3-5-19-11-13-23(17-25(19)31)29-27(33)21-7-9-22(10-8-21)28(34)30-24-14-12-20-6-4-16-32(2)26(20)18-24/h3-18H,1-2H3/p+2
InChIKey
CIKOSPGUBMEZPN-UHFFFAOYSA-P
Compound name
1-N,4-N-bis(1-methylquinolin-1-ium-7-yl)benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.1899 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.19718 216.5
[M+Na]+ 471.17912 222.0
[M-H]- 447.18262 225.3
[M+NH4]+ 466.22372 222.0
[M+K]+ 487.15306 203.8
[M+H-H2O]+ 431.18716 208.1
[M+HCOO]- 493.18810 233.8
[M+CH3COO]- 507.20375 225.4
[M+Na-2H]- 469.16457 226.0
[M]+ 448.18935 215.0
[M]- 448.19045 215.0
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.