CID 6713

82-49-5

Structural Information

Molecular Formula

C₁₄H₈O₅S

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)S(=O)(=O)O

InChI

InChI=1S/C14H8O5S/c15-13-8-4-1-2-5-9(8)14(16)12-10(13)6-3-7-11(12)20(17,18)19/h1-7H,(H,17,18,19)

InChIKey

JAJIPIAHCFBEPI-UHFFFAOYSA-N

Compound name

9,10-dioxoanthracene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 34
References: 16715
Patents: 288.00925 Da
Monoisotopic Mass: 2.1
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]+	289.016526	157.2
[M+Na]+	310.998468	168.0
[M-H]-	287.001974	162.1
[M+NH4]+	306.043073	174.9
[M+K]+	326.972408	163.4
[M+H-H2O]+	271.006510	151.7
[M+HCOO]-	333.007451	171.8
[M+CH3COO]-	347.023101	195.9
[M+Na-2H]-	308.983916	164.2
[M]+	288.00870142	161.2
[M]-	288.00979858	161.2

Literature stripe

literature stripe

Patent stripe

patents stripe