CID 118740

52373-92-9

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₅S

SMILES

CCNC1=CC(=C(C2=C1C(=O)C3=CC=CC=C3C2=O)N)S(=O)(=O)O

InChI

InChI=1S/C16H14N2O5S/c1-2-18-10-7-11(24(21,22)23)14(17)13-12(10)15(19)8-5-3-4-6-9(8)16(13)20/h3-7,18H,2,17H2,1H3,(H,21,22,23)

InChIKey

FEDBOBXSLKRGIS-UHFFFAOYSA-N

Compound name

1-amino-4-(ethylamino)-9,10-dioxoanthracene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 346.06235 Da
Monoisotopic Mass: 2.4
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]+	347.069626	173.2
[M+Na]+	369.051568	182.5
[M-H]-	345.055074	177.1
[M+NH4]+	364.096173	187.7
[M+K]+	385.025508	177.5
[M+H-H2O]+	329.059610	166.9
[M+HCOO]-	391.060551	187.9
[M+CH3COO]-	405.076201	214.8
[M+Na-2H]-	367.037016	178.4
[M]+	346.06180142	176.1
[M]-	346.06289858	176.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe