CID 547991

Methyl 4-iodobutanoate

Structural Information

Molecular Formula

SMILES

COC(=O)CCCI

InChI

InChI=1S/C5H9IO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3

InChIKey

NBCIIVXSBPDKOM-UHFFFAOYSA-N

Compound name

methyl 4-iodobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 378
Patents: 227.96474 Da
Monoisotopic Mass: 2.2
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]+	228.97202	135.0
[M+Na]+	250.95396	135.5
[M-H]-	226.95746	128.8
[M+NH4]+	245.99856	152.5
[M+K]+	266.92790	141.7
[M+H-H2O]+	210.96200	127.0
[M+HCOO]-	272.96294	153.5
[M+CH3COO]-	286.97859	179.4
[M+Na-2H]-	248.93941	128.5
[M]+	227.96419	134.9
[M]-	227.96529	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe