CID 438245

Nsc628529

Structural Information

Molecular Formula
C17H12O6
SMILES
COC(=O)CC1=CC(=C2C(=C1O)C(=O)C3=CC=CC=C3C2=O)O
InChI
InChI=1S/C17H12O6/c1-23-12(19)7-8-6-11(18)13-14(15(8)20)17(22)10-5-3-2-4-9(10)16(13)21/h2-6,18,20H,7H2,1H3
InChIKey
GANZBZTUAZSPKG-UHFFFAOYSA-N
Compound name
methyl 2-(1,4-dihydroxy-9,10-dioxoanthracen-2-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

312.0634 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.