CID 470404

Dimethyl 9-oxoxanthene-3,4-dicarboxylate

Structural Information

Molecular Formula
C17H12O6
SMILES
COC(=O)C1=C(C2=C(C=C1)C(=O)C3=CC=CC=C3O2)C(=O)OC
InChI
InChI=1S/C17H12O6/c1-21-16(19)10-7-8-11-14(18)9-5-3-4-6-12(9)23-15(11)13(10)17(20)22-2/h3-8H,1-2H3
InChIKey
AFZKUONCEBZLSN-UHFFFAOYSA-N
Compound name
dimethyl 9-oxoxanthene-3,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.0634 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.070676 164.6
[M+Na]+ 335.052618 175.6
[M-H]- 311.056124 172.0
[M+NH4]+ 330.097223 180.2
[M+K]+ 351.026558 174.6
[M+H-H2O]+ 295.060660 157.0
[M+HCOO]- 357.061601 186.2
[M+CH3COO]- 371.077251 206.2
[M+Na-2H]- 333.038066 171.7
[M]+ 312.06285142 173.5
[M]- 312.06394858 173.5
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

No patent data available for this compound.