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]+ 530.755776 166.1
[M+Na]+ 552.737718 154.8
[M-H]- 528.741224 156.3
[M+NH4]+ 547.782323 168.5
[M+K]+ 568.711658 168.1
[M+H-H2O]+ 512.745760 154.3
[M+HCOO]- 574.746701 171.3
[M+CH3COO]- 588.762351 225.2
[M+Na-2H]- 550.723166 148.8
[M]+ 529.74795142 158.6
[M]- 529.74904858 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

literature stripe

Patent stripe

patents stripe