CID 18930710

179003-02-2

Structural Information

Molecular Formula

C₁₅H₂₁NO₄

SMILES

CC(C)(C)OC(=O)NCCC1=CC(=CC=C1)C(=O)OC

InChI

InChI=1S/C15H21NO4/c1-15(2,3)20-14(18)16-9-8-11-6-5-7-12(10-11)13(17)19-4/h5-7,10H,8-9H2,1-4H3,(H,16,18)

InChIKey

GDNVJKURBWWZMR-UHFFFAOYSA-N

Compound name

methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 279.14706 Da
Monoisotopic Mass: 2.7
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]+	280.154336	165.8
[M+Na]+	302.136278	171.3
[M-H]-	278.139784	169.3
[M+NH4]+	297.180883	181.8
[M+K]+	318.110218	170.5
[M+H-H2O]+	262.144320	159.3
[M+HCOO]-	324.145261	187.3
[M+CH3COO]-	338.160911	201.3
[M+Na-2H]-	300.121726	169.0
[M]+	279.14651142	169.9
[M]-	279.14760858	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe