CID 60675

10-acetyldithranol

Structural Information

Molecular Formula

C₁₆H₁₂O₅

SMILES

CC(=O)OC1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O

InChI

InChI=1S/C16H12O5/c1-8(17)21-16-9-4-2-6-11(18)13(9)15(20)14-10(16)5-3-7-12(14)19/h2-7,16,18-19H,1H3

InChIKey

RVNNHFOSBVBNIE-UHFFFAOYSA-N

Compound name

(4,5-dihydroxy-10-oxo-9H-anthracen-9-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 284.06848 Da
Monoisotopic Mass: 2.7
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]+	285.075756	159.2
[M+Na]+	307.057698	168.7
[M-H]-	283.061204	162.7
[M+NH4]+	302.102303	176.1
[M+K]+	323.031638	164.9
[M+H-H2O]+	267.065740	152.9
[M+HCOO]-	329.066681	176.7
[M+CH3COO]-	343.082331	198.5
[M+Na-2H]-	305.043146	163.8
[M]+	284.06793142	161.1
[M]-	284.06902858	161.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe