CID 3015783

5-amino-2,4,6-triiodoisophthalic acid

Structural Information

Molecular Formula
C8H4I3NO4
SMILES
C1(=C(C(=C(C(=C1I)N)I)C(=O)O)I)C(=O)O
InChI
InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)
InChIKey
JEZJSNULLBSYHV-UHFFFAOYSA-N
Compound name
5-amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

1087
Patents

558.7275 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.73478 166.9
[M+Na]+ 581.71672 155.4
[M-H]- 557.72022 156.6
[M+NH4]+ 576.76132 168.3
[M+K]+ 597.69066 169.1
[M+H-H2O]+ 541.72476 155.2
[M+HCOO]- 603.72570 170.6
[M+CH3COO]- 617.74135 225.6
[M+Na-2H]- 579.70217 149.2
[M]+ 558.72695 160.5
[M]- 558.72805 160.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.