CID 54186

78329-95-0

Structural Information

Molecular Formula

C₂₀H₂₅NO₃

SMILES

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

InChI

InChI=1S/C20H25NO3/c1-3-21(4-2)18(19(22)16-11-7-5-8-12-16)15-24-20(23)17-13-9-6-10-14-17/h5-14,18-19,22H,3-4,15H2,1-2H3

InChIKey

TUUQNMFXJDKNHU-UHFFFAOYSA-N

Compound name

[2-(diethylamino)-3-hydroxy-3-phenylpropyl] benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.18344 Da
Monoisotopic Mass: 3.5
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]+	328.190716	181.3
[M+Na]+	350.172658	183.3
[M-H]-	326.176164	186.7
[M+NH4]+	345.217263	193.9
[M+K]+	366.146598	181.2
[M+H-H2O]+	310.180700	172.3
[M+HCOO]-	372.181641	201.4
[M+CH3COO]-	386.197291	212.9
[M+Na-2H]-	348.158106	181.6
[M]+	327.18289142	182.7
[M]-	327.18398858	182.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.