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: 99
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]+	242.98766	136.2
[M+Na]+	264.96960	138.8
[M+NH4]+	260.01420	139.5
[M+K]+	280.94354	136.8
[M-H]-	240.97310	129.1
[M+Na-2H]-	262.95505	127.2
[M]+	241.97983	133.3
[M]-	241.98093	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe