CID 4393691

Di-t-butyl iminodiacetate

Structural Information

Molecular Formula

C₁₂H₂₃NO₄

SMILES

CC(C)(C)OC(=O)CNCC(=O)OC(C)(C)C

InChI

InChI=1S/C12H23NO4/c1-11(2,3)16-9(14)7-13-8-10(15)17-12(4,5)6/h13H,7-8H2,1-6H3

InChIKey

SMXMBXPLRFTROI-UHFFFAOYSA-N

Compound name

tert-butyl 2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 364
Patents: 245.1627 Da
Monoisotopic Mass: 1.6
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]+	246.169976	158.3
[M+Na]+	268.151918	163.4
[M-H]-	244.155424	158.4
[M+NH4]+	263.196523	175.9
[M+K]+	284.125858	164.3
[M+H-H2O]+	228.159960	153.6
[M+HCOO]-	290.160901	177.6
[M+CH3COO]-	304.176551	196.0
[M+Na-2H]-	266.137366	162.1
[M]+	245.16215142	162.9
[M]-	245.16324858	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe