CID 105360

Einecs 266-310-5

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₈

SMILES

C1=CC(=C2C(=C1N(CO)O)C(=O)C3=C(C=CC(=C3C2=O)O)N(CO)O)O

InChI

InChI=1S/C16H14N2O8/c19-5-17(25)7-1-3-9(21)13-11(7)15(23)12-8(18(26)6-20)2-4-10(22)14(12)16(13)24/h1-4,19-22,25-26H,5-6H2

InChIKey

IWZOZLJGCSSZIT-UHFFFAOYSA-N

Compound name

1,8-dihydroxy-4,5-bis[hydroxy(hydroxymethyl)amino]anthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 362.075 Da
Monoisotopic Mass: 0.8
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]+	363.082276	173.0
[M+Na]+	385.064218	179.9
[M-H]-	361.067724	174.0
[M+NH4]+	380.108823	184.3
[M+K]+	401.038158	178.8
[M+H-H2O]+	345.072260	166.3
[M+HCOO]-	407.073201	188.6
[M+CH3COO]-	421.088851	217.6
[M+Na-2H]-	383.049666	176.1
[M]+	362.07445142	174.7
[M]-	362.07554858	174.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.