CID 5273815

Amino-(1,3-benzodioxol-5-yl)-bromo-[?]one

Structural Information

Molecular Formula
C20H13BrN2O5
SMILES
C1C2=CC3=C(C=C4C(=C3C(=C2C(=O)N1N)C5=CC6=C(C=C5)OCO6)OCO4)Br
InChI
InChI=1S/C20H13BrN2O5/c21-12-5-15-19(28-8-27-15)18-11(12)3-10-6-23(22)20(24)17(10)16(18)9-1-2-13-14(4-9)26-7-25-13/h1-5H,6-8,22H2
InChIKey
ODTKSHAOEFBTQP-UHFFFAOYSA-N
Compound name
8-amino-10-(1,3-benzodioxol-5-yl)-5-bromo-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.0008 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.00808 198.3
[M+Na]+ 462.99002 211.0
[M-H]- 438.99352 212.5
[M+NH4]+ 458.03462 213.6
[M+K]+ 478.96396 204.7
[M+H-H2O]+ 422.99806 200.9
[M+HCOO]- 484.99900 211.3
[M+CH3COO]- 499.01465 210.9
[M+Na-2H]- 460.97547 198.6
[M]+ 440.00025 220.6
[M]- 440.00135 220.6
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

No patent data available for this compound.