CID 3266379

2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid

Structural Information

Molecular Formula
C16H10O6
SMILES
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC(=C3O)CC(=O)O
InChI
InChI=1S/C16H10O6/c17-10-3-1-2-8-12(10)16(22)13-9(15(8)21)5-4-7(14(13)20)6-11(18)19/h1-5,17,20H,6H2,(H,18,19)
InChIKey
IKFRFGXQHSBCQM-UHFFFAOYSA-N
Compound name
2-(1,8-dihydroxy-9,10-dioxoanthracen-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

298.04773 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05501 160.5
[M+Na]+ 321.03695 170.4
[M-H]- 297.04045 163.0
[M+NH4]+ 316.08155 176.1
[M+K]+ 337.01089 166.2
[M+H-H2O]+ 281.04499 154.6
[M+HCOO]- 343.04593 176.8
[M+CH3COO]- 357.06158 200.0
[M+Na-2H]- 319.02240 164.3
[M]+ 298.04718 161.9
[M]- 298.04828 161.9
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