CID 12065

4-hydroxy-3,5-diiodobenzoic acid

Structural Information

Molecular Formula
C7H4I2O3
SMILES
C1=C(C=C(C(=C1I)O)I)C(=O)O
InChI
InChI=1S/C7H4I2O3/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,10H,(H,11,12)
InChIKey
XREKTVACBXQCSB-UHFFFAOYSA-N
Compound name
4-hydroxy-3,5-diiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

2
References

133
Patents

389.82498 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.83226 150.2
[M+Na]+ 412.81420 144.6
[M-H]- 388.81770 140.5
[M+NH4]+ 407.85880 158.5
[M+K]+ 428.78814 154.2
[M+H-H2O]+ 372.82224 139.3
[M+HCOO]- 434.82318 160.2
[M+CH3COO]- 448.83883 199.5
[M+Na-2H]- 410.79965 136.2
[M]+ 389.82443 145.1
[M]- 389.82553 145.1
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