CID 22165

5872-49-1

Structural Information

Molecular Formula

C₁₂H₁₅NO₄

SMILES

C1=CC=C(C=C1)CCNC(CC(=O)O)C(=O)O

InChI

InChI=1S/C12H15NO4/c14-11(15)8-10(12(16)17)13-7-6-9-4-2-1-3-5-9/h1-5,10,13H,6-8H2,(H,14,15)(H,16,17)

InChIKey

MUCWEAHFBIHWCX-UHFFFAOYSA-N

Compound name

2-(2-phenylethylamino)butanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 237.10011 Da
Monoisotopic Mass: -1.4
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	153.4
[M+Na]+	260.089328	157.2
[M-H]-	236.092834	153.6
[M+NH4]+	255.133933	168.6
[M+K]+	276.063268	155.2
[M+H-H2O]+	220.097370	146.7
[M+HCOO]-	282.098311	173.2
[M+CH3COO]-	296.113961	189.4
[M+Na-2H]-	258.074776	155.5
[M]+	237.09956142	152.2
[M]-	237.10065858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe