CID 372540

Nsc647716

Structural Information

Molecular Formula
C26H21N4O
SMILES
C1=CC=C(C=C1)C[N+]2=CC=CC(=C2)C(=O)NCC3=NC4=C(C=CC5=C4N=CC=C5)C=C3
InChI
InChI=1S/C26H20N4O/c31-26(22-9-5-15-30(18-22)17-19-6-2-1-3-7-19)28-16-23-13-12-21-11-10-20-8-4-14-27-24(20)25(21)29-23/h1-15,18H,16-17H2/p+1
InChIKey
ONWPUNKMLJZDJA-UHFFFAOYSA-O
Compound name
1-benzyl-N-(1,10-phenanthrolin-2-ylmethyl)pyridin-1-ium-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.17154 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.17882 203.0
[M+Na]+ 428.16076 209.7
[M-H]- 404.16426 209.9
[M+NH4]+ 423.20536 209.4
[M+K]+ 444.13470 195.3
[M+H-H2O]+ 388.16880 191.4
[M+HCOO]- 450.16974 220.1
[M+CH3COO]- 464.18539 210.2
[M+Na-2H]- 426.14621 213.4
[M]+ 405.17099 202.1
[M]- 405.17209 202.1
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.