CID 382219

Diethyl (boc-amino)malonate

Structural Information

Molecular Formula

C₁₂H₂₁NO₆

SMILES

CCOC(=O)C(C(=O)OCC)NC(=O)OC(C)(C)C

InChI

InChI=1S/C12H21NO6/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)19-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)

InChIKey

ULRLHEXGRUWQLQ-UHFFFAOYSA-N

Compound name

diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 335
Patents: 275.1369 Da
Monoisotopic Mass: 1.7
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]+	276.14418	162.5
[M+Na]+	298.12612	167.3
[M+NH4]+	293.17072	165.4
[M+K]+	314.10006	166.9
[M-H]-	274.12962	157.6
[M+Na-2H]-	296.11157	161.3
[M]+	275.13635	161.1
[M]-	275.13745	161.1

Literature stripe

literature stripe

Patent stripe

patents stripe