CID 11770600

Butanoic acid, 3-iodo-, ethyl ester

Structural Information

Molecular Formula

C₆H₁₁IO₂

SMILES

CCOC(=O)CC(C)I

InChI

InChI=1S/C6H11IO2/c1-3-9-6(8)4-5(2)7/h5H,3-4H2,1-2H3

InChIKey

SWFYWWCVNZRJMK-UHFFFAOYSA-N

Compound name

ethyl 3-iodobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 241.98038 Da
Monoisotopic Mass: 2.0
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	139.7
[M+Na]+	264.96960	139.6
[M-H]-	240.97310	133.4
[M+NH4]+	260.01420	156.6
[M+K]+	280.94354	145.9
[M+H-H2O]+	224.97764	131.5
[M+HCOO]-	286.97858	156.9
[M+CH3COO]-	300.99423	183.0
[M+Na-2H]-	262.95505	131.4
[M]+	241.97983	139.3
[M]-	241.98093	139.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe