CID 5273820

1,3-benzodioxol-5-yl(methoxy)[?]

Structural Information

Molecular Formula
C21H15NO5
SMILES
COC1=NCC2=C1C=C3C=CC4=C(C3=C2C5=CC6=C(C=C5)OCO6)OCO4
InChI
InChI=1S/C21H15NO5/c1-23-21-13-6-11-3-5-16-20(27-10-25-16)19(11)18(14(13)8-22-21)12-2-4-15-17(7-12)26-9-24-15/h2-7H,8-10H2,1H3
InChIKey
JMFIMYUDFDKMNQ-UHFFFAOYSA-N
Compound name
10-(1,3-benzodioxol-5-yl)-7-methoxy-9H-[1,3]benzodioxolo[6,7-f]isoindole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

361.09503 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.10231 176.1
[M+Na]+ 384.08425 187.1
[M-H]- 360.08775 189.0
[M+NH4]+ 379.12885 191.5
[M+K]+ 400.05819 187.1
[M+H-H2O]+ 344.09229 172.6
[M+HCOO]- 406.09323 192.1
[M+CH3COO]- 420.10888 189.0
[M+Na-2H]- 382.06970 178.2
[M]+ 361.09448 184.1
[M]- 361.09558 184.1
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.