CID 492906

Zhu-ix-120-1

Structural Information

Molecular Formula
C20H8Br2O7
SMILES
C1OC2=C(O1)C=C(C(=C2)C3=C4C(=CC5=C3C(=O)OC5=O)C(=CC6=C4OCO6)Br)Br
InChI
InChI=1S/C20H8Br2O7/c21-10-3-13-12(25-5-26-13)2-8(10)15-16-7(1-9-17(15)20(24)29-19(9)23)11(22)4-14-18(16)28-6-27-14/h1-4H,5-6H2
InChIKey
QLRPHBRMFVDZMO-UHFFFAOYSA-N
Compound name
5-bromo-10-(6-bromo-1,3-benzodioxol-5-yl)-[2]benzofuro[5,6-g][1,3]benzodioxole-7,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

517.8637 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.87098 199.8
[M+Na]+ 540.85292 211.2
[M-H]- 516.85642 214.6
[M+NH4]+ 535.89752 213.6
[M+K]+ 556.82686 204.9
[M+H-H2O]+ 500.86096 211.7
[M+HCOO]- 562.86190 209.0
[M+CH3COO]- 576.87755 211.8
[M+Na-2H]- 538.83837 200.4
[M]+ 517.86315 238.3
[M]- 517.86425 238.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.