CID 3735

Iopanoic acid

Structural Information

Molecular Formula

C₁₁H₁₂I₃NO₂

SMILES

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

InChI

InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)

InChIKey

OIRFJRBSRORBCM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 597
References: 4710
Patents: 570.8002 Da
Monoisotopic Mass: 3.9
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]+	571.80748	172.8
[M+Na]+	593.78942	160.3
[M-H]-	569.79292	162.5
[M+NH4]+	588.83402	174.3
[M+K]+	609.76336	173.5
[M+H-H2O]+	553.79746	160.7
[M+HCOO]-	615.79840	176.4
[M+CH3COO]-	629.81405	229.2
[M+Na-2H]-	591.77487	154.5
[M]+	570.79965	166.5
[M]-	570.80075	166.5

Literature stripe

literature stripe

Patent stripe

patents stripe