CID 203042

Benzilic acid, 1-ethyl-3-pyrrolidinyl ester, hydrochloride

Structural Information

Molecular Formula

C₂₀H₂₃NO₃

SMILES

CCN1CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O

InChI

InChI=1S/C20H23NO3/c1-2-21-14-13-18(15-21)24-19(22)20(23,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18,23H,2,13-15H2,1H3

InChIKey

LINSZIYEKJQFMG-UHFFFAOYSA-N

Compound name

(1-ethylpyrrolidin-3-yl) 2-hydroxy-2,2-diphenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 325.1678 Da
Monoisotopic Mass: 3.2
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]+	326.175076	178.3
[M+Na]+	348.157018	182.0
[M-H]-	324.160524	184.6
[M+NH4]+	343.201623	191.2
[M+K]+	364.130958	177.9
[M+H-H2O]+	308.165060	169.6
[M+HCOO]-	370.166001	195.3
[M+CH3COO]-	384.181651	203.5
[M+Na-2H]-	346.142466	179.6
[M]+	325.16725142	176.2
[M]-	325.16834858	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe