CID 5273805

Chembl175945

Structural Information

Molecular Formula
C20H12O8
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C(=CC(=C3C(=O)O)C(=O)O)C=CC5=C4OCO5
InChI
InChI=1S/C20H12O8/c21-19(22)11-5-9-2-4-13-18(28-8-26-13)16(9)15(17(11)20(23)24)10-1-3-12-14(6-10)27-7-25-12/h1-6H,7-8H2,(H,21,22)(H,23,24)
InChIKey
CEAXLCFVBSPTRM-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)benzo[g][1,3]benzodioxole-7,8-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

380.05322 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.06050 180.4
[M+Na]+ 403.04244 188.8
[M-H]- 379.04594 190.9
[M+NH4]+ 398.08704 191.5
[M+K]+ 419.01638 190.2
[M+H-H2O]+ 363.05048 176.6
[M+HCOO]- 425.05142 193.2
[M+CH3COO]- 439.06707 191.6
[M+Na-2H]- 401.02789 182.9
[M]+ 380.05267 186.6
[M]- 380.05377 186.6
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