CID 492904

Zhu-ix-135-1

Structural Information

Molecular Formula
C20H15BrO6
SMILES
C1OC2=C(O1)C=C(C=C2)C3=C(C(=CC4=C(C=C5C(=C43)OCO5)Br)CO)CO
InChI
InChI=1S/C20H15BrO6/c21-14-5-17-20(27-9-26-17)19-12(14)3-11(6-22)13(7-23)18(19)10-1-2-15-16(4-10)25-8-24-15/h1-5,22-23H,6-9H2
InChIKey
PWOAPRDFJBEGIH-UHFFFAOYSA-N
Compound name
[9-(1,3-benzodioxol-5-yl)-5-bromo-8-(hydroxymethyl)benzo[g][1,3]benzodioxol-7-yl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.0052 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.01248 197.9
[M+Na]+ 452.99442 209.5
[M-H]- 428.99792 210.2
[M+NH4]+ 448.03902 211.7
[M+K]+ 468.96836 203.0
[M+H-H2O]+ 413.00246 199.8
[M+HCOO]- 475.00340 209.8
[M+CH3COO]- 489.01905 210.1
[M+Na-2H]- 450.97987 200.8
[M]+ 430.00465 221.5
[M]- 430.00575 221.5
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.