CID 11021060

Tert-butyl 2-iodoacetate

Structural Information

Molecular Formula

C₆H₁₁IO₂

SMILES

CC(C)(C)OC(=O)CI

InChI

InChI=1S/C6H11IO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3

InChIKey

QYPDJIDQEZDFLS-UHFFFAOYSA-N

Compound name

tert-butyl 2-iodoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 411
Patents: 241.98038 Da
Monoisotopic Mass: 1.8
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	139.7
[M+Na]+	264.969598	140.4
[M-H]-	240.973104	133.7
[M+NH4]+	260.014203	156.9
[M+K]+	280.943538	146.7
[M+H-H2O]+	224.977640	132.2
[M+HCOO]-	286.978581	156.4
[M+CH3COO]-	300.994231	181.9
[M+Na-2H]-	262.955046	133.3
[M]+	241.97983142	139.4
[M]-	241.98092858	139.4

Literature stripe

literature stripe

Patent stripe

patents stripe