CID 3905449

1629-51-2

Structural Information

Molecular Formula
C18H12O6
SMILES
CC(=O)OC1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3C2=O)OC(=O)C
InChI
InChI=1S/C18H12O6/c1-9(19)23-14-8-7-13-15(18(14)24-10(2)20)17(22)12-6-4-3-5-11(12)16(13)21/h3-8H,1-2H3
InChIKey
JERBUBCQUQOHIC-UHFFFAOYSA-N
Compound name
(1-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

45
Patents

324.0634 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.07068 167.2
[M+Na]+ 347.05262 176.7
[M-H]- 323.05612 173.2
[M+NH4]+ 342.09722 183.5
[M+K]+ 363.02656 174.3
[M+H-H2O]+ 307.06066 160.0
[M+HCOO]- 369.06160 186.5
[M+CH3COO]- 383.07725 210.1
[M+Na-2H]- 345.03807 170.8
[M]+ 324.06285 172.7
[M]- 324.06395 172.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe