CID 562665

N-phenylacetylaspartic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₅

SMILES

C1=CC=C(C=C1)CC(=O)NC(CC(=O)O)C(=O)O

InChI

InChI=1S/C12H13NO5/c14-10(6-8-4-2-1-3-5-8)13-9(12(17)18)7-11(15)16/h1-5,9H,6-7H2,(H,13,14)(H,15,16)(H,17,18)

InChIKey

SVFKZPQPMMZHLZ-UHFFFAOYSA-N

Compound name

2-[(2-phenylacetyl)amino]butanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 40
Patents: 251.07938 Da
Monoisotopic Mass: 0.3
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]+	252.086656	155.0
[M+Na]+	274.068598	158.8
[M-H]-	250.072104	155.3
[M+NH4]+	269.113203	169.4
[M+K]+	290.042538	157.4
[M+H-H2O]+	234.076640	148.3
[M+HCOO]-	296.077581	174.2
[M+CH3COO]-	310.093231	191.1
[M+Na-2H]-	272.054046	156.0
[M]+	251.07883142	153.8
[M]-	251.07992858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe