CID 3040630

52705-84-7

Structural Information

Molecular Formula
C21H20N3
SMILES
C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1CC4=CC=CC=C4)N)N
InChI
InChI=1S/C21H19N3/c1-24-20(11-14-5-3-2-4-6-14)19-12-15(22)7-9-17(19)18-10-8-16(23)13-21(18)24/h2-10,12-13,23H,11,22H2,1H3/p+1
InChIKey
NDRWKNFJTFRCKG-UHFFFAOYSA-O
Compound name
6-benzyl-5-methylphenanthridin-5-ium-3,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.1657 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.17298 178.0
[M+Na]+ 337.15492 187.7
[M-H]- 313.15842 185.2
[M+NH4]+ 332.19952 192.2
[M+K]+ 353.12886 174.4
[M+H-H2O]+ 297.16296 171.0
[M+HCOO]- 359.16390 199.6
[M+CH3COO]- 373.17955 208.7
[M+Na-2H]- 335.14037 186.9
[M]+ 314.16515 176.5
[M]- 314.16625 176.5
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.