CID 6948

2,3,5-triiodobenzoic acid

Structural Information

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

2D Structure

compound 2d structure
4
Annotation Hits

122
References

16290
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

literature stripe

Patent stripe

patents stripe