CID 22246315

121148-97-8

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

CN(CCC(=O)O)C(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C12H15NO4/c1-13(8-7-11(14)15)12(16)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,14,15)

InChIKey

JOAXIARPFFSPAS-UHFFFAOYSA-N

Compound name

3-[methyl(phenylmethoxycarbonyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 237.10011 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]+	238.107386	153.0
[M+Na]+	260.089328	158.0
[M-H]-	236.092834	156.2
[M+NH4]+	255.133933	169.9
[M+K]+	276.063268	157.7
[M+H-H2O]+	220.097370	146.0
[M+HCOO]-	282.098311	176.0
[M+CH3COO]-	296.113961	192.9
[M+Na-2H]-	258.074776	156.2
[M]+	237.09956142	155.6
[M]-	237.10065858	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe