CID 2733405

4-iodobutyl acetate

Structural Information

Molecular Formula

C₆H₁₁IO₂

SMILES

CC(=O)OCCCCI

InChI

InChI=1S/C6H11IO2/c1-6(8)9-5-3-2-4-7/h2-5H2,1H3

InChIKey

FLPVVTDEKLGZDZ-UHFFFAOYSA-N

Compound name

4-iodobutyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 129
Patents: 241.98038 Da
Monoisotopic Mass: 2.5
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	140.0
[M+Na]+	264.969598	140.1
[M-H]-	240.973104	133.6
[M+NH4]+	260.014203	156.9
[M+K]+	280.943538	146.0
[M+H-H2O]+	224.977640	131.7
[M+HCOO]-	286.978581	158.1
[M+CH3COO]-	300.994231	182.3
[M+Na-2H]-	262.955046	132.8
[M]+	241.97983142	140.2
[M]-	241.98092858	140.2

Literature stripe

literature stripe

Patent stripe

patents stripe