CID 11350

Iodoalphionic acid

Structural Information

Molecular Formula
C15H12I2O3
SMILES
C1=CC=C(C=C1)C(CC2=CC(=C(C(=C2)I)O)I)C(=O)O
InChI
InChI=1S/C15H12I2O3/c16-12-7-9(8-13(17)14(12)18)6-11(15(19)20)10-4-2-1-3-5-10/h1-5,7-8,11,18H,6H2,(H,19,20)
InChIKey
IKYIXZSIKOYSLD-UHFFFAOYSA-N
Compound name
3-(4-hydroxy-3,5-diiodophenyl)-2-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

285
Patents

493.8876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.89488 183.8
[M+Na]+ 516.87682 175.8
[M-H]- 492.88032 175.2
[M+NH4]+ 511.92142 187.8
[M+K]+ 532.85076 183.8
[M+H-H2O]+ 476.88486 170.5
[M+HCOO]- 538.88580 191.4
[M+CH3COO]- 552.90145 215.8
[M+Na-2H]- 514.86227 166.9
[M]+ 493.88705 177.8
[M]- 493.88815 177.8
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