CID 6435714

Zocainone

Structural Information

Molecular Formula

C₂₂H₂₇NO₃

SMILES

CCN(CC)CCOC1=CC=CC=C1O/C(=C/C2=CC=CC=C2)/C(=O)C

InChI

InChI=1S/C22H27NO3/c1-4-23(5-2)15-16-25-20-13-9-10-14-21(20)26-22(18(3)24)17-19-11-7-6-8-12-19/h6-14,17H,4-5,15-16H2,1-3H3/b22-17+

InChIKey

RQLBJLHRLMDUGQ-OQKWZONESA-N

Compound name

(E)-3-[2-[2-(diethylamino)ethoxy]phenoxy]-4-phenylbut-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 52
Patents: 353.1991 Da
Monoisotopic Mass: 4.5
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]+	354.206376	188.9
[M+Na]+	376.188318	191.9
[M-H]-	352.191824	195.6
[M+NH4]+	371.232923	201.4
[M+K]+	392.162258	189.1
[M+H-H2O]+	336.196360	179.2
[M+HCOO]-	398.197301	211.0
[M+CH3COO]-	412.212951	220.8
[M+Na-2H]-	374.173766	189.0
[M]+	353.19855142	193.1
[M]-	353.19964858	193.1

Literature stripe

literature stripe

Patent stripe

patents stripe