CID 10911297

Ethyl 3-iodopropanoate

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCI

InChI

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

InChIKey

KZTNQOAFISZIEI-UHFFFAOYSA-N

Compound name

ethyl 3-iodopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 263
Patents: 227.96474 Da
Monoisotopic Mass: 1.5
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]+	228.972016	135.0
[M+Na]+	250.953958	135.5
[M-H]-	226.957464	128.8
[M+NH4]+	245.998563	152.5
[M+K]+	266.927898	141.7
[M+H-H2O]+	210.962000	127.0
[M+HCOO]-	272.962941	153.5
[M+CH3COO]-	286.978591	179.4
[M+Na-2H]-	248.939406	128.5
[M]+	227.96419142	134.9
[M]-	227.96528858	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe