CID 3015392

Acid, triiodobenzoic

Structural Information

Molecular Formula
C7H3I3O2
SMILES
C1=CC(=C(C(=C1C(=O)O)I)I)I
InChI
InChI=1S/C7H3I3O2/c8-4-2-1-3(7(11)12)5(9)6(4)10/h1-2H,(H,11,12)
InChIKey
CUDQZSUUZBNXGX-UHFFFAOYSA-N
Compound name
2,3,4-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2840
References

2326
Patents

499.7267 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.73398 151.0
[M+Na]+ 522.71592 139.8
[M-H]- 498.71942 141.0
[M+NH4]+ 517.76052 154.4
[M+K]+ 538.68986 153.5
[M+H-H2O]+ 482.72396 139.6
[M+HCOO]- 544.72490 156.0
[M+CH3COO]- 558.74055 218.4
[M+Na-2H]- 520.70137 136.3
[M]+ 499.72615 145.2
[M]- 499.72725 145.2
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.