CID 71757000

2-({[(tert-butoxy)carbonyl]amino}methyl)-2-ethylbutanoic acid

Structural Information

Molecular Formula

C₁₂H₂₃NO₄

SMILES

CCC(CC)(CNC(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C12H23NO4/c1-6-12(7-2,9(14)15)8-13-10(16)17-11(3,4)5/h6-8H2,1-5H3,(H,13,16)(H,14,15)

InChIKey

MAGZMMZGWAGCSJ-UHFFFAOYSA-N

Compound name

2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 245.1627 Da
Monoisotopic Mass: 2.1
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	158.8
[M+Na]+	268.151918	163.3
[M-H]-	244.155424	157.4
[M+NH4]+	263.196523	175.5
[M+K]+	284.125858	163.3
[M+H-H2O]+	228.159960	154.2
[M+HCOO]-	290.160901	176.5
[M+CH3COO]-	304.176551	194.2
[M+Na-2H]-	266.137366	162.0
[M]+	245.16215142	161.5
[M]-	245.16324858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe