CID 96627

3-hydroxy-2,4,6-triiodobenzoic acid

Structural Information

Molecular Formula
C7H3I3O3
SMILES
C1=C(C(=C(C(=C1I)O)I)C(=O)O)I
InChI
InChI=1S/C7H3I3O3/c8-2-1-3(9)6(11)5(10)4(2)7(12)13/h1,11H,(H,12,13)
InChIKey
GIAVHGFPMPSIFI-UHFFFAOYSA-N
Compound name
3-hydroxy-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

762
Patents

515.7216 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.72888 155.0
[M+Na]+ 538.71082 143.9
[M-H]- 514.71432 144.5
[M+NH4]+ 533.75542 157.8
[M+K]+ 554.68476 157.5
[M+H-H2O]+ 498.71886 143.7
[M+HCOO]- 560.71980 159.2
[M+CH3COO]- 574.73545 219.0
[M+Na-2H]- 536.69627 139.5
[M]+ 515.72105 149.2
[M]- 515.72215 149.2
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