CID 3059409

76362-21-5

Structural Information

Molecular Formula

C₂₃H₂₇NO₃

SMILES

CCC1=CC=C(C=C1)C(=O)C2CCN(CC2)CC3COC4=CC=CC=C4O3

InChI

InChI=1S/C23H27NO3/c1-2-17-7-9-18(10-8-17)23(25)19-11-13-24(14-12-19)15-20-16-26-21-5-3-4-6-22(21)27-20/h3-10,19-20H,2,11-16H2,1H3

InChIKey

FOEOMJWNJUELSZ-UHFFFAOYSA-N

Compound name

[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]-(4-ethylphenyl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 365.1991 Da
Monoisotopic Mass: 4.4
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]+	366.206376	190.7
[M+Na]+	388.188318	193.6
[M-H]-	364.191824	199.0
[M+NH4]+	383.232923	198.8
[M+K]+	404.162258	190.9
[M+H-H2O]+	348.196360	179.5
[M+HCOO]-	410.197301	202.1
[M+CH3COO]-	424.212951	198.5
[M+Na-2H]-	386.173766	191.8
[M]+	365.19855142	187.1
[M]-	365.19964858	187.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe