CID 5273814

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

Structural Information

Molecular Formula
C20H13ClN2O5
SMILES
C1C2=CC3=C(C=C4C(=C3C(=C2C(=O)N1N)C5=CC6=C(C=C5)OCO6)OCO4)Cl
InChI
InChI=1S/C20H13ClN2O5/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
HOJIJLWYTJAQRH-UHFFFAOYSA-N
Compound name
8-amino-10-(1,3-benzodioxol-5-yl)-5-chloro-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

396.0513 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.05858 189.1
[M+Na]+ 419.04052 201.0
[M-H]- 395.04402 201.5
[M+NH4]+ 414.08512 203.5
[M+K]+ 435.01446 199.2
[M+H-H2O]+ 379.04856 185.9
[M+HCOO]- 441.04950 199.6
[M+CH3COO]- 455.06515 200.8
[M+Na-2H]- 417.02597 188.6
[M]+ 396.05075 196.5
[M]- 396.05185 196.5
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.