CID 14379528

3,8-dihydroxy-1-methylanthraquinone-2-carboxylic acid

Structural Information

Molecular Formula
C16H10O6
SMILES
CC1=C2C(=CC(=C1C(=O)O)O)C(=O)C3=C(C2=O)C(=CC=C3)O
InChI
InChI=1S/C16H10O6/c1-6-11-8(5-10(18)12(6)16(21)22)14(19)7-3-2-4-9(17)13(7)15(11)20/h2-5,17-18H,1H3,(H,21,22)
InChIKey
MHABMANUFPZXEB-UHFFFAOYSA-N
Compound name
3,8-dihydroxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

36519
Patents

298.04773 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05501 160.3
[M+Na]+ 321.03695 171.1
[M-H]- 297.04045 163.2
[M+NH4]+ 316.08155 176.2
[M+K]+ 337.01089 167.0
[M+H-H2O]+ 281.04499 154.6
[M+HCOO]- 343.04593 176.5
[M+CH3COO]- 357.06158 201.5
[M+Na-2H]- 319.02240 163.4
[M]+ 298.04718 162.2
[M]- 298.04828 162.2
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