CID 3073428

2h-1-benzopyran-2-one, 7-methoxy-8-(3-(4-(phenylmethyl)-1-piperazinyl)propoxy)-, dihydrochloride

Structural Information

Molecular Formula

C₂₄H₂₈N₂O₄

SMILES

COC1=C(C2=C(C=C1)C=CC(=O)O2)OCCCN3CCN(CC3)CC4=CC=CC=C4

InChI

InChI=1S/C24H28N2O4/c1-28-21-10-8-20-9-11-22(27)30-23(20)24(21)29-17-5-12-25-13-15-26(16-14-25)18-19-6-3-2-4-7-19/h2-4,6-11H,5,12-18H2,1H3

InChIKey

ZNMMIFQZGTZSGY-UHFFFAOYSA-N

Compound name

8-[3-(4-benzylpiperazin-1-yl)propoxy]-7-methoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 408.2049 Da
Monoisotopic Mass: 3.6
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]+	409.212176	200.9
[M+Na]+	431.194118	206.0
[M-H]-	407.197624	208.0
[M+NH4]+	426.238723	207.4
[M+K]+	447.168058	201.7
[M+H-H2O]+	391.202160	188.0
[M+HCOO]-	453.203101	215.4
[M+CH3COO]-	467.218751	208.6
[M+Na-2H]-	429.179566	203.4
[M]+	408.20435142	202.6
[M]-	408.20544858	202.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.