CID 19674

Ct 3570

Structural Information

Molecular Formula

C₂₁H₂₃NO₃

SMILES

C1CCN(CC1)CC2COC3=C(O2)C=C(C=C3)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H23NO3/c23-21(16-7-3-1-4-8-16)17-9-10-19-20(13-17)25-18(15-24-19)14-22-11-5-2-6-12-22/h1,3-4,7-10,13,18H,2,5-6,11-12,14-15H2

InChIKey

XPYBLWLHPWACFW-UHFFFAOYSA-N

Compound name

phenyl-[3-(piperidin-1-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 337.1678 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]+	338.175076	180.8
[M+Na]+	360.157018	183.7
[M-H]-	336.160524	189.1
[M+NH4]+	355.201623	189.8
[M+K]+	376.130958	181.4
[M+H-H2O]+	320.165060	169.8
[M+HCOO]-	382.166001	193.0
[M+CH3COO]-	396.181651	189.2
[M+Na-2H]-	358.142466	183.8
[M]+	337.16725142	176.2
[M]-	337.16834858	176.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe