CID 7315

Iophenoxic acid

Structural Information

Molecular Formula

C₁₁H₁₁I₃O₃

SMILES

CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O

InChI

InChI=1S/C11H11I3O3/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5,15H,2-3H2,1H3,(H,16,17)

InChIKey

GOIQOQCNFWYSTQ-UHFFFAOYSA-N

Compound name

2-[(3-hydroxy-2,4,6-triiodophenyl)methyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 34
References: 408
Patents: 571.7842 Da
Monoisotopic Mass: 4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	572.79148	168.9
[M+Na]+	594.77342	156.7
[M-H]-	570.77692	158.1
[M+NH4]+	589.81802	170.3
[M+K]+	610.74736	170.0
[M+H-H2O]+	554.78146	157.2
[M+HCOO]-	616.78240	171.7
[M+CH3COO]-	630.79805	226.4
[M+Na-2H]-	592.75887	151.2
[M]+	571.78365	163.5
[M]-	571.78475	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe