CID 8534

83-61-4

Structural Information

Molecular Formula

C₁₄H₈O₇S

SMILES

C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)

InChIKey

JKYKXTRKURYNGW-UHFFFAOYSA-N

Compound name

3,4-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 315
References: 44212
Patents: 319.99908 Da
Monoisotopic Mass: 2.0
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]+	321.006356	162.8
[M+Na]+	342.988298	173.3
[M-H]-	318.991804	165.2
[M+NH4]+	338.032903	177.8
[M+K]+	358.962238	169.0
[M+H-H2O]+	302.996340	157.8
[M+HCOO]-	364.997281	174.3
[M+CH3COO]-	379.012931	199.1
[M+Na-2H]-	340.973746	168.5
[M]+	319.99853142	166.9
[M]-	319.99962858	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe