CID 109808

68227-27-0

Structural Information

Molecular Formula

C₁₅H₁₄N₄O₂

SMILES

CNC1=C2C(=C(C=C1)N)C(=O)C3=C(C=CC(=C3C2=O)N)N

InChI

InChI=1S/C15H14N4O2/c1-19-9-5-4-8(18)12-13(9)15(21)11-7(17)3-2-6(16)10(11)14(12)20/h2-5,19H,16-18H2,1H3

InChIKey

RUAYBNOWTIGMLH-UHFFFAOYSA-N

Compound name

1,4,5-triamino-8-(methylamino)anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 282.11166 Da
Monoisotopic Mass: 1.9
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]+	283.118936	161.9
[M+Na]+	305.100878	171.9
[M-H]-	281.104384	167.2
[M+NH4]+	300.145483	178.9
[M+K]+	321.074818	167.1
[M+H-H2O]+	265.108920	154.9
[M+HCOO]-	327.109861	185.2
[M+CH3COO]-	341.125511	215.6
[M+Na-2H]-	303.086326	166.1
[M]+	282.11111142	158.8
[M]-	282.11220858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe