CID 21149337

6908-42-5

Structural Information

Molecular Formula

C₁₃H₁₅NO₄

SMILES

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

InChI

InChI=1S/C13H15NO4/c1-3-10(13(17)18-2)14-11(12(15)16)9-7-5-4-6-8-9/h3-8,10-11,14H,1H2,2H3,(H,15,16)

InChIKey

XPHXXNDGPZIYJP-UHFFFAOYSA-N

Compound name

2-[(1-methoxy-1-oxobut-3-en-2-yl)amino]-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 249.10011 Da
Monoisotopic Mass: -0.4
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]+	250.107386	156.6
[M+Na]+	272.089328	160.6
[M-H]-	248.092834	158.3
[M+NH4]+	267.133933	172.0
[M+K]+	288.063268	159.2
[M+H-H2O]+	232.097370	149.8
[M+HCOO]-	294.098311	176.8
[M+CH3COO]-	308.113961	194.3
[M+Na-2H]-	270.074776	157.5
[M]+	249.09956142	156.3
[M]-	249.10065858	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe