CID 492908

9-(1,3-benzodioxol-5-yl)-4-bromo-isobenzofuro[5,6-f][1,3]benzodioxole-6,8-dione

Structural Information

Molecular Formula
C20H9BrO7
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C4C=C5C(=C(C4=CC6=C3C(=O)OC6=O)Br)OCO5
InChI
InChI=1S/C20H9BrO7/c21-17-10-4-11-16(20(23)28-19(11)22)15(9(10)5-14-18(17)27-7-26-14)8-1-2-12-13(3-8)25-6-24-12/h1-5H,6-7H2
InChIKey
MCFRCZDERCIVQE-UHFFFAOYSA-N
Compound name
9-(1,3-benzodioxol-5-yl)-4-bromo-[2]benzofuro[5,6-f][1,3]benzodioxole-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.95316 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.96044 195.7
[M+Na]+ 462.94238 209.4
[M-H]- 438.94588 212.3
[M+NH4]+ 457.98698 211.5
[M+K]+ 478.91632 205.5
[M+H-H2O]+ 422.95042 200.8
[M+HCOO]- 484.95136 209.1
[M+CH3COO]- 498.96701 209.6
[M+Na-2H]- 460.92783 197.4
[M]+ 439.95261 221.3
[M]- 439.95371 221.3
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.