CID 3052449

68771-98-2

Structural Information

Molecular Formula
C31H28N6O
SMILES
C[N+]1=CC=C(C=C1)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)N=NNC4=CC=C(C=C4)C5=CC=[N+](C=C5)C
InChI
InChI=1S/C31H26N6O/c1-36-19-15-25(16-20-36)23-3-9-28(10-4-23)32-31(38)27-7-13-30(14-8-27)34-35-33-29-11-5-24(6-12-29)26-17-21-37(2)22-18-26/h3-22H,1-2H3/p+2
InChIKey
WKJUHVFKNXGACK-UHFFFAOYSA-P
Compound name
4-[[4-(1-methylpyridin-1-ium-4-yl)anilino]diazenyl]-N-[4-(1-methylpyridin-1-ium-4-yl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.23245 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.23973 230.9
[M+Na]+ 523.22167 233.6
[M-H]- 499.22517 245.2
[M+NH4]+ 518.26627 232.3
[M+K]+ 539.19561 215.2
[M+H-H2O]+ 483.22971 219.5
[M+HCOO]- 545.23065 254.0
[M+CH3COO]- 559.24630 242.0
[M+Na-2H]- 521.20712 239.8
[M]+ 500.23190 227.7
[M]- 500.23300 227.7
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.