CID 21680

3,5-diamino-2,4,6-triiodobenzoic acid

Structural Information

Molecular Formula
C7H5I3N2O2
SMILES
C1(=C(C(=C(C(=C1I)N)I)N)I)C(=O)O
InChI
InChI=1S/C7H5I3N2O2/c8-2-1(7(13)14)3(9)6(12)4(10)5(2)11/h11-12H2,(H,13,14)
InChIKey
GOQCZMZLABPEME-UHFFFAOYSA-N
Compound name
3,5-diamino-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

100
Patents

529.7485 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.75578 166.1
[M+Na]+ 552.73772 154.8
[M-H]- 528.74122 156.3
[M+NH4]+ 547.78232 168.5
[M+K]+ 568.71166 168.1
[M+H-H2O]+ 512.74576 154.3
[M+HCOO]- 574.74670 171.3
[M+CH3COO]- 588.76235 225.2
[M+Na-2H]- 550.72317 148.8
[M]+ 529.74795 158.6
[M]- 529.74905 158.6
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.