CID 98577

3,5-diiodobenzoic acid

Structural Information

Molecular Formula
C7H4I2O2
SMILES
C1=C(C=C(C=C1I)I)C(=O)O
InChI
InChI=1S/C7H4I2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
InChIKey
FHTJRJBWLBXVPO-UHFFFAOYSA-N
Compound name
3,5-diiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

124
Patents

373.83008 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.83736 145.2
[M+Na]+ 396.81930 139.3
[M-H]- 372.82280 136.2
[M+NH4]+ 391.86390 154.3
[M+K]+ 412.79324 149.1
[M+H-H2O]+ 356.82734 134.1
[M+HCOO]- 418.82828 156.3
[M+CH3COO]- 432.84393 198.9
[M+Na-2H]- 394.80475 132.3
[M]+ 373.82953 140.1
[M]- 373.83063 140.1
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