CID 82972

Basic blue 47

Structural Information

Molecular Formula

C₂₃H₂₁N₃O₂

SMILES

CN(C)CC1=CC=C(C=C1)NC2=C3C(=C(C=C2)N)C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C23H21N3O2/c1-26(2)13-14-7-9-15(10-8-14)25-19-12-11-18(24)20-21(19)23(28)17-6-4-3-5-16(17)22(20)27/h3-12,25H,13,24H2,1-2H3

InChIKey

IVFRHOQHKQWEHJ-UHFFFAOYSA-N

Compound name

1-amino-4-[4-[(dimethylamino)methyl]anilino]anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1136
Patents: 371.1634 Da
Monoisotopic Mass: 4.7
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]+	372.170676	188.3
[M+Na]+	394.152618	195.7
[M-H]-	370.156124	197.6
[M+NH4]+	389.197223	202.0
[M+K]+	410.126558	190.5
[M+H-H2O]+	354.160660	178.4
[M+HCOO]-	416.161601	210.8
[M+CH3COO]-	430.177251	198.5
[M+Na-2H]-	392.138066	192.3
[M]+	371.16285142	188.4
[M]-	371.16394858	188.4

Literature stripe

literature stripe

Patent stripe

patents stripe