CID 669121

4-phenylacetylamino-benzoic acid methyl ester

Structural Information

Molecular Formula

C₁₆H₁₅NO₃

SMILES

COC(=O)C1=CC=C(C=C1)NC(=O)CC2=CC=CC=C2

InChI

InChI=1S/C16H15NO3/c1-20-16(19)13-7-9-14(10-8-13)17-15(18)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,17,18)

InChIKey

XDBYHWVNGBJPSG-UHFFFAOYSA-N

Compound name

methyl 4-[(2-phenylacetyl)amino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2
Patents: 269.1052 Da
Monoisotopic Mass: 2.9
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	161.3
[M+Na]+	292.09442	167.1
[M-H]-	268.09792	167.9
[M+NH4]+	287.13902	176.9
[M+K]+	308.06836	164.2
[M+H-H2O]+	252.10246	153.2
[M+HCOO]-	314.10340	185.1
[M+CH3COO]-	328.11905	199.0
[M+Na-2H]-	290.07987	165.6
[M]+	269.10465	162.2
[M]-	269.10575	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe