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
2
Annotation Hits

4
References

217
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 160.9
[M+Na]+ 522.71592 151.2
[M+NH4]+ 517.76052 156.3
[M+K]+ 538.68986 156.2
[M-H]- 498.71942 147.5
[M+Na-2H]- 520.70137 143.0
[M]+ 499.72615 153.4
[M]- 499.72725 153.4
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