CID 209055

19142-72-4

Structural Information

Molecular Formula
C34H28Cl2N6O4
SMILES
C[N+]1=CC=CC(=C1)NC(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)C(=O)NC4=CC(=C(C=C4)C(=O)NC5=C[N+](=CC=C5)C)Cl)Cl
InChI
InChI=1S/C34H26Cl2N6O4/c1-41-15-3-5-25(19-41)39-33(45)27-13-11-23(17-29(27)35)37-31(43)21-7-9-22(10-8-21)32(44)38-24-12-14-28(30(36)18-24)34(46)40-26-6-4-16-42(2)20-26/h3-20H,1-2H3,(H2-2,37,38,39,40,43,44,45,46)/p+2
InChIKey
AQKZWTVLUCXTIR-UHFFFAOYSA-P
Compound name
1-N,4-N-bis[3-chloro-4-[(1-methylpyridin-1-ium-3-yl)carbamoyl]phenyl]benzene-1,4-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

654.1549 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.16218 256.4
[M+Na]+ 677.14412 257.6
[M-H]- 653.14762 267.4
[M+NH4]+ 672.18872 252.0
[M+K]+ 693.11806 241.0
[M+H-H2O]+ 637.15216 247.3
[M+HCOO]- 699.15310 264.9
[M+CH3COO]- 713.16875 259.9
[M+Na-2H]- 675.12957 259.2
[M]+ 654.15435 257.6
[M]- 654.15545 257.6
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.