CID 68208

Dimidium bromide

Structural Information

Molecular Formula

C₂₀H₁₈N₃

SMILES

C[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N

InChI

InChI=1S/C20H17N3/c1-23-19-12-15(22)8-10-17(19)16-9-7-14(21)11-18(16)20(23)13-5-3-2-4-6-13/h2-12,22H,21H2,1H3/p+1

InChIKey

MRYUEHRAIMRPNB-UHFFFAOYSA-O

Compound name

5-methyl-6-phenylphenanthridin-5-ium-3,8-diamine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 28
References: 623
Patents: 300.1501 Da
Monoisotopic Mass: 3.9
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]+	301.15738	173.4
[M+Na]+	323.13932	183.5
[M-H]-	299.14282	180.8
[M+NH4]+	318.18392	188.2
[M+K]+	339.11326	170.4
[M+H-H2O]+	283.14736	166.6
[M+HCOO]-	345.14830	195.3
[M+CH3COO]-	359.16395	184.5
[M+Na-2H]-	321.12477	182.8
[M]+	300.14955	171.5
[M]-	300.15065	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe