CID 7020128

104504-45-2

Structural Information

Molecular Formula

C₁₆H₁₅NO₃

SMILES

C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C[C@@H](C(=O)O)N

InChI

InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1

InChIKey

TVIDEEHSOPHZBR-AWEZNQCLSA-N

Compound name

(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 87
References: 8249
Patents: 269.1052 Da
Monoisotopic Mass: 0.2
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]+	270.11248	161.8
[M+Na]+	292.09442	166.6
[M-H]-	268.09792	166.4
[M+NH4]+	287.13902	176.1
[M+K]+	308.06836	163.2
[M+H-H2O]+	252.10246	154.1
[M+HCOO]-	314.10340	182.4
[M+CH3COO]-	328.11905	198.2
[M+Na-2H]-	290.07987	163.3
[M]+	269.10465	159.4
[M]-	269.10575	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe