CID 3059407

76362-18-0

Structural Information

Molecular Formula

C₂₂H₂₅NO₃

SMILES

CC1=CC=C(C=C1)C(=O)C2CCN(CC2)CC3COC4=CC=CC=C4O3

InChI

InChI=1S/C22H25NO3/c1-16-6-8-17(9-7-16)22(24)18-10-12-23(13-11-18)14-19-15-25-20-4-2-3-5-21(20)26-19/h2-9,18-19H,10-15H2,1H3

InChIKey

HKEAAWNKOMFNQO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 351.18344 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]+	352.190716	186.1
[M+Na]+	374.172658	189.5
[M-H]-	350.176164	194.7
[M+NH4]+	369.217263	194.8
[M+K]+	390.146598	187.0
[M+H-H2O]+	334.180700	175.1
[M+HCOO]-	396.181641	197.9
[M+CH3COO]-	410.197291	194.4
[M+Na-2H]-	372.158106	187.8
[M]+	351.18289142	182.3
[M]-	351.18398858	182.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe