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

998
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

literature stripe

Patent stripe

patents stripe