CID 3009664

Schembl18601968

Structural Information

Molecular Formula

C₁₆H₁₀O₆

SMILES

CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O

InChI

InChI=1S/C16H10O6/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16(21)22)5-11(13)18/h2-5,17-18H,1H3,(H,21,22)

InChIKey

ZOUBDBLFNYDFPG-UHFFFAOYSA-N

Compound name

4,5-dihydroxy-7-methyl-9,10-dioxoanthracene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 298.04773 Da
Monoisotopic Mass: 2.6
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]+	299.05501	160.3
[M+Na]+	321.03695	171.1
[M-H]-	297.04045	163.2
[M+NH4]+	316.08155	176.2
[M+K]+	337.01089	167.0
[M+H-H2O]+	281.04499	154.6
[M+HCOO]-	343.04593	176.5
[M+CH3COO]-	357.06158	201.5
[M+Na-2H]-	319.02240	163.4
[M]+	298.04718	162.2
[M]-	298.04828	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe