CID 10425624

65615-58-9

Structural Information

Molecular Formula

C₁₇H₁₂O₆

SMILES

CC(=O)OCC1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O

InChI

InChI=1S/C17H12O6/c1-8(18)23-7-9-5-11-15(13(20)6-9)17(22)14-10(16(11)21)3-2-4-12(14)19/h2-6,19-20H,7H2,1H3

InChIKey

FUECAILUKAJTBR-UHFFFAOYSA-N

Compound name

(4,5-dihydroxy-9,10-dioxoanthracen-2-yl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 3
Patents: 312.0634 Da
Monoisotopic Mass: 2.4
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]+	313.070676	164.9
[M+Na]+	335.052618	174.8
[M-H]-	311.056124	168.6
[M+NH4]+	330.097223	180.7
[M+K]+	351.026558	171.2
[M+H-H2O]+	295.060660	158.5
[M+HCOO]-	357.061601	182.3
[M+CH3COO]-	371.077251	204.5
[M+Na-2H]-	333.038066	168.6
[M]+	312.06285142	168.3
[M]-	312.06394858	168.3

Literature stripe

literature stripe

Patent stripe

patents stripe