CID 5273816

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

Structural Information

Molecular Formula
C20H13IN2O5
SMILES
C1C2=CC3=C(C=C4C(=C3C(=C2C(=O)N1N)C5=CC6=C(C=C5)OCO6)OCO4)I
InChI
InChI=1S/C20H13IN2O5/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
FIQPVBLPRVAWPS-UHFFFAOYSA-N
Compound name
8-amino-10-(1,3-benzodioxol-5-yl)-5-iodo-7H-[1,3]benzodioxolo[6,7-f]isoindol-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

487.9869 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.99418 184.0
[M+Na]+ 510.97612 188.0
[M-H]- 486.97962 189.0
[M+NH4]+ 506.02072 193.5
[M+K]+ 526.95006 192.5
[M+H-H2O]+ 470.98416 177.1
[M+HCOO]- 532.98510 194.4
[M+CH3COO]- 547.00075 191.8
[M+Na-2H]- 508.96157 174.1
[M]+ 487.98635 186.2
[M]- 487.98745 186.2
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.