CID 473637

Chembl101853

Structural Information

Molecular Formula
C18H12Br2O10
SMILES
COC1=C(C(=C(C2=C1OCO2)C3=C(C(=C(C4=C3OCO4)OC)Br)C(=O)O)C(=O)O)Br
InChI
InChI=1S/C18H12Br2O10/c1-25-13-9(19)7(17(21)22)5(11-15(13)29-3-27-11)6-8(18(23)24)10(20)14(26-2)16-12(6)28-4-30-16/h3-4H2,1-2H3,(H,21,22)(H,23,24)
InChIKey
OXSLDUKIIUBYJV-UHFFFAOYSA-N
Compound name
6-bromo-4-(6-bromo-5-carboxy-7-methoxy-1,3-benzodioxol-4-yl)-7-methoxy-1,3-benzodioxole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

545.8797 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 546.88698 199.7
[M+Na]+ 568.86892 208.1
[M-H]- 544.87242 210.3
[M+NH4]+ 563.91352 209.3
[M+K]+ 584.84286 200.6
[M+H-H2O]+ 528.87696 208.2
[M+HCOO]- 590.87790 207.2
[M+CH3COO]- 604.89355 236.6
[M+Na-2H]- 566.85437 199.7
[M]+ 545.87915 239.9
[M]- 545.88025 239.9
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

No patent data available for this compound.