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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	315.172976	178.0
[M+Na]+	337.154918	187.7
[M-H]-	313.158424	185.2
[M+NH4]+	332.199523	192.2
[M+K]+	353.128858	174.4
[M+H-H2O]+	297.162960	171.0
[M+HCOO]-	359.163901	199.6
[M+CH3COO]-	373.179551	208.7
[M+Na-2H]-	335.140366	186.9
[M]+	314.16515142	176.5
[M]-	314.16624858	176.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.