CID 109381

1-(2-ethylhexylamino)-4-(isopropylamino)-9,10-anthracenedione

Structural Information

Molecular Formula

C₂₅H₃₂N₂O₂

SMILES

CCCCC(CC)CNC1=C2C(=C(C=C1)NC(C)C)C(=O)C3=CC=CC=C3C2=O

InChI

InChI=1S/C25H32N2O2/c1-5-7-10-17(6-2)15-26-20-13-14-21(27-16(3)4)23-22(20)24(28)18-11-8-9-12-19(18)25(23)29/h8-9,11-14,16-17,26-27H,5-7,10,15H2,1-4H3

InChIKey

PTPTYMOEHAYTPA-UHFFFAOYSA-N

Compound name

1-(2-ethylhexylamino)-4-(propan-2-ylamino)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 392.24637 Da
Monoisotopic Mass: 7.9
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]+	393.253646	198.9
[M+Na]+	415.235588	203.4
[M-H]-	391.239094	203.0
[M+NH4]+	410.280193	211.9
[M+K]+	431.209528	198.0
[M+H-H2O]+	375.243630	190.3
[M+HCOO]-	437.244571	216.6
[M+CH3COO]-	451.260221	235.0
[M+Na-2H]-	413.221036	198.9
[M]+	392.24582142	201.0
[M]-	392.24691858	201.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.