CID 15383926

52727-66-9

Structural Information

Molecular Formula

C₁₅H₂₁NO₄

SMILES

CC(C)(C)OC(=O)NCC1=CC=CC=C1CCC(=O)O

InChI

InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-10-12-7-5-4-6-11(12)8-9-13(17)18/h4-7H,8-10H2,1-3H3,(H,16,19)(H,17,18)

InChIKey

KSZYEXIYFSSQCC-UHFFFAOYSA-N

Compound name

3-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 279.14706 Da
Monoisotopic Mass: 2.2
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	166.1
[M+Na]+	302.136278	171.0
[M-H]-	278.139784	168.0
[M+NH4]+	297.180883	181.2
[M+K]+	318.110218	169.3
[M+H-H2O]+	262.144320	159.7
[M+HCOO]-	324.145261	185.9
[M+CH3COO]-	338.160911	199.5
[M+Na-2H]-	300.121726	168.7
[M]+	279.14651142	168.3
[M]-	279.14760858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe