CID 3016895

54582-01-3

Structural Information

Molecular Formula

C₁₆H₁₅NO₄

SMILES

C1=CC=C(C=C1)CC(=O)NC(C2=CC=C(C=C2)O)C(=O)O

InChI

InChI=1S/C16H15NO4/c18-13-8-6-12(7-9-13)15(16(20)21)17-14(19)10-11-4-2-1-3-5-11/h1-9,15,18H,10H2,(H,17,19)(H,20,21)

InChIKey

VYRLGZVBBQVMRK-UHFFFAOYSA-N

Compound name

2-(4-hydroxyphenyl)-2-[(2-phenylacetyl)amino]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 285.1001 Da
Monoisotopic Mass: 2.1
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]+	286.107376	164.4
[M+Na]+	308.089318	168.7
[M-H]-	284.092824	168.2
[M+NH4]+	303.133923	177.6
[M+K]+	324.063258	165.5
[M+H-H2O]+	268.097360	156.7
[M+HCOO]-	330.098301	184.3
[M+CH3COO]-	344.113951	198.0
[M+Na-2H]-	306.074766	166.6
[M]+	285.09955142	162.5
[M]-	285.10064858	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe