CID 16857

3,4,5-triiodobenzoic acid

Structural Information

Molecular Formula
C7H3I3O2
SMILES
C1=C(C=C(C(=C1I)I)I)C(=O)O
InChI
InChI=1S/C7H3I3O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2H,(H,11,12)
InChIKey
UCBKDZNMPMBJAB-UHFFFAOYSA-N
Compound name
3,4,5-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

249
Patents

499.7267 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.733976 151.0
[M+Na]+ 522.715918 139.8
[M-H]- 498.719424 141.0
[M+NH4]+ 517.760523 154.4
[M+K]+ 538.689858 153.5
[M+H-H2O]+ 482.723960 139.6
[M+HCOO]- 544.724901 156.0
[M+CH3COO]- 558.740551 218.4
[M+Na-2H]- 520.701366 136.3
[M]+ 499.72615142 145.2
[M]- 499.72724858 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

literature stripe

Patent stripe

patents stripe