CID 6712

1,8-disulfoanthraquinone

Structural Information

Molecular Formula

C₁₄H₈O₈S₂

SMILES

C1=CC2=C(C(=C1)S(=O)(=O)O)C(=O)C3=C(C2=O)C=CC=C3S(=O)(=O)O

InChI

InChI=1S/C14H8O8S2/c15-13-7-3-1-5-9(23(17,18)19)11(7)14(16)12-8(13)4-2-6-10(12)24(20,21)22/h1-6H,(H,17,18,19)(H,20,21,22)

InChIKey

IJNPIHLZSZCGOC-UHFFFAOYSA-N

Compound name

9,10-dioxoanthracene-1,8-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 391
Patents: 367.96606 Da
Monoisotopic Mass: 0.4
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]+	368.97334	176.8
[M+Na]+	390.95528	187.2
[M+NH4]+	385.99988	181.6
[M+K]+	406.92922	181.0
[M-H]-	366.95878	174.9
[M+Na-2H]-	388.94073	179.1
[M]+	367.96551	178.5
[M]-	367.96661	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe