CID 853685

163438-05-9

Structural Information

Molecular Formula

C₂₀H₁₇NO₃

SMILES

C[C@H](C1=CC=CC2=CC=CC=C21)NC(=O)C3=CC=CC=C3C(=O)O

InChI

InChI=1S/C20H17NO3/c1-13(15-12-6-8-14-7-2-3-9-16(14)15)21-19(22)17-10-4-5-11-18(17)20(23)24/h2-13H,1H3,(H,21,22)(H,23,24)/t13-/m1/s1

InChIKey

ZEKKAEAOTSMLNW-CYBMUJFWSA-N

Compound name

2-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 319.12085 Da
Monoisotopic Mass: 3.9
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]+	320.128126	174.0
[M+Na]+	342.110068	179.2
[M-H]-	318.113574	179.9
[M+NH4]+	337.154673	187.5
[M+K]+	358.084008	174.8
[M+H-H2O]+	302.118110	165.7
[M+HCOO]-	364.119051	193.5
[M+CH3COO]-	378.134701	209.2
[M+Na-2H]-	340.095516	177.1
[M]+	319.12030142	173.0
[M]-	319.12139858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe