CID 101991634

9,10-dihydro-8-hydroxy-3-methoxy-1-methyl-9,10-dioxo-2-anthracenecarboxylic acid

Structural Information

Molecular Formula
C17H12O6
SMILES
CC1=C2C(=CC(=C1C(=O)O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O
InChI
InChI=1S/C17H12O6/c1-7-12-9(6-11(23-2)13(7)17(21)22)15(19)8-4-3-5-10(18)14(8)16(12)20/h3-6,18H,1-2H3,(H,21,22)
InChIKey
QYKOMVRHNZHDBN-UHFFFAOYSA-N
Compound name
8-hydroxy-3-methoxy-1-methyl-9,10-dioxoanthracene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

312.0634 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.070676 164.4
[M+Na]+ 335.052618 175.1
[M-H]- 311.056124 168.4
[M+NH4]+ 330.097223 180.4
[M+K]+ 351.026558 171.6
[M+H-H2O]+ 295.060660 158.1
[M+HCOO]- 357.061601 181.7
[M+CH3COO]- 371.077251 206.5
[M+Na-2H]- 333.038066 167.4
[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

literature stripe

Patent stripe

patents stripe