CID 36861

13291-96-8

Structural Information

Molecular Formula

C₁₃H₁₅NO₄

SMILES

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

InChI

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

InChIKey

FMONNRDZPPUEOZ-UHFFFAOYSA-N

Compound name

2-[(4-methoxy-4-oxobut-2-en-2-yl)amino]-2-phenylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 249.10011 Da
Monoisotopic Mass: 2.6
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	156.9
[M+Na]+	272.089328	160.9
[M-H]-	248.092834	158.6
[M+NH4]+	267.133933	172.4
[M+K]+	288.063268	159.6
[M+H-H2O]+	232.097370	150.1
[M+HCOO]-	294.098311	177.1
[M+CH3COO]-	308.113961	193.6
[M+Na-2H]-	270.074776	157.8
[M]+	249.09956142	156.5
[M]-	249.10065858	156.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe