CID 51059982

3-(2-iodophenyl)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₁IO₂

SMILES

CC(CC(=O)O)C1=CC=CC=C1I

InChI

InChI=1S/C10H11IO2/c1-7(6-10(12)13)8-4-2-3-5-9(8)11/h2-5,7H,6H2,1H3,(H,12,13)

InChIKey

BGYLABALGVZIFC-UHFFFAOYSA-N

Compound name

3-(2-iodophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.98038 Da
Monoisotopic Mass: 2.7
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]+	290.987656	150.2
[M+Na]+	312.969598	150.0
[M-H]-	288.973104	145.5
[M+NH4]+	308.014203	164.3
[M+K]+	328.943538	153.8
[M+H-H2O]+	272.977640	140.9
[M+HCOO]-	334.978581	166.1
[M+CH3COO]-	348.994231	189.1
[M+Na-2H]-	310.955046	141.4
[M]+	289.97983142	147.2
[M]-	289.98092858	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.