CID 12827948

6-iodohexanoic acid

Structural Information

Molecular Formula

C₆H₁₁IO₂

SMILES

C(CCC(=O)O)CCI

InChI

InChI=1S/C6H11IO2/c7-5-3-1-2-4-6(8)9/h1-5H2,(H,8,9)

InChIKey

STHOLCAXALUYCX-UHFFFAOYSA-N

Compound name

6-iodohexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 233
Patents: 241.98038 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]+	242.987656	141.8
[M+Na]+	264.969598	141.3
[M-H]-	240.973104	133.9
[M+NH4]+	260.014203	157.9
[M+K]+	280.943538	146.3
[M+H-H2O]+	224.977640	133.6
[M+HCOO]-	286.978581	158.3
[M+CH3COO]-	300.994231	180.3
[M+Na-2H]-	262.955046	133.9
[M]+	241.97983142	140.1
[M]-	241.98092858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe