CID 1036244

1h-isoindole-1,3(2h)-dione, 2-((6-iodo-4-oxo-4h-3,1-benzoxazin-2-yl)methyl)-

Structural Information

Molecular Formula
C17H9IN2O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NC4=C(C=C(C=C4)I)C(=O)O3
InChI
InChI=1S/C17H9IN2O4/c18-9-5-6-13-12(7-9)17(23)24-14(19-13)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2
InChIKey
OWPBSWMJHJKKGT-UHFFFAOYSA-N
Compound name
2-[(6-iodo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

431.9607 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.96798 171.5
[M+Na]+ 454.94992 176.6
[M-H]- 430.95342 171.7
[M+NH4]+ 449.99452 180.9
[M+K]+ 470.92386 178.1
[M+H-H2O]+ 414.95796 159.3
[M+HCOO]- 476.95890 186.0
[M+CH3COO]- 490.97455 179.7
[M+Na-2H]- 452.93537 165.1
[M]+ 431.96015 173.0
[M]- 431.96125 173.0
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.