CID 10762160

145546-80-1

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)C/C(=C\C3CCN(CC3)CC4=CC=CC=C4)/C2=O)OC

InChI

InChI=1S/C24H27NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,12,14-15,17H,8-11,13,16H2,1-2H3/b20-12+

InChIKey

LPMOTUSFDTTWJL-UDWIEESQSA-N

Compound name

(2E)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one

Related CIDs

2D Structure

1
Annotation Hits: 3
References: 89
Patents: 377.1991 Da
Monoisotopic Mass: 4.2
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]+	378.20638	193.7
[M+Na]+	400.18832	199.1
[M-H]-	376.19182	202.0
[M+NH4]+	395.23292	206.7
[M+K]+	416.16226	193.1
[M+H-H2O]+	360.19636	183.8
[M+HCOO]-	422.19730	210.2
[M+CH3COO]-	436.21295	219.2
[M+Na-2H]-	398.17377	191.3
[M]+	377.19855	192.4
[M]-	377.19965	192.4

Literature stripe

Patent stripe