CID 420149

Benzilic acid, p-methyl-, 2-(diethylamino)ethyl ester

Structural Information

Molecular Formula

C₂₁H₂₇NO₃

SMILES

CCN(CC)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=C(C=C2)C)O

InChI

InChI=1S/C21H27NO3/c1-4-22(5-2)15-16-25-20(23)21(24,18-9-7-6-8-10-18)19-13-11-17(3)12-14-19/h6-14,24H,4-5,15-16H2,1-3H3

InChIKey

BLAYYINNKMRCSQ-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 341.1991 Da
Monoisotopic Mass: 3.0
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]+	342.206376	184.7
[M+Na]+	364.188318	188.2
[M-H]-	340.191824	190.4
[M+NH4]+	359.232923	197.3
[M+K]+	380.162258	185.4
[M+H-H2O]+	324.196360	176.1
[M+HCOO]-	386.197301	204.9
[M+CH3COO]-	400.212951	215.7
[M+Na-2H]-	362.173766	187.1
[M]+	341.19855142	187.6
[M]-	341.19964858	187.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.