CID 13412789

67116-22-7

Structural Information

Molecular Formula

C₁₆H₁₂O₄

SMILES

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

InChI

InChI=1S/C16H12O4/c1-8-6-10-14(12(7-8)20-2)16(19)13-9(15(10)18)4-3-5-11(13)17/h3-7,17H,1-2H3

InChIKey

KVRUANCWPQJDMF-UHFFFAOYSA-N

Compound name

8-hydroxy-1-methoxy-3-methylanthracene-9,10-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 6
Patents: 268.07355 Da
Monoisotopic Mass: 3.4
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]+	269.080826	155.6
[M+Na]+	291.062768	166.9
[M-H]-	267.066274	160.9
[M+NH4]+	286.107373	174.3
[M+K]+	307.036708	162.8
[M+H-H2O]+	251.070810	149.3
[M+HCOO]-	313.071751	175.5
[M+CH3COO]-	327.087401	199.5
[M+Na-2H]-	289.048216	161.1
[M]+	268.07300142	158.9
[M]-	268.07409858	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe