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]+ 313.07068 164.9
[M+Na]+ 335.05262 174.8
[M-H]- 311.05612 168.6
[M+NH4]+ 330.09722 180.7
[M+K]+ 351.02656 171.2
[M+H-H2O]+ 295.06066 158.5
[M+HCOO]- 357.06160 182.3
[M+CH3COO]- 371.07725 204.5
[M+Na-2H]- 333.03807 168.6
[M]+ 312.06285 168.3
[M]- 312.06395 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.