CID 213492

1-piperazinepropanol, 4-(10,11-dihydro-8-methyldibenz(b,f)oxepin-10-yl)-, maleate (1:1)

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂

SMILES

CC1=CC2=C(C=C1)OC3=CC=CC=C3CC2N4CCN(CC4)CCCO

InChI

InChI=1S/C22H28N2O2/c1-17-7-8-22-19(15-17)20(16-18-5-2-3-6-21(18)26-22)24-12-10-23(11-13-24)9-4-14-25/h2-3,5-8,15,20,25H,4,9-14,16H2,1H3

InChIKey

CQJZXRKHGNPSQT-UHFFFAOYSA-N

Compound name

3-[4-(3-methyl-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)piperazin-1-yl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 352.2151 Da
Monoisotopic Mass: 3.2
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]+	353.222376	186.7
[M+Na]+	375.204318	191.0
[M-H]-	351.207824	191.5
[M+NH4]+	370.248923	196.2
[M+K]+	391.178258	189.8
[M+H-H2O]+	335.212360	177.1
[M+HCOO]-	397.213301	197.2
[M+CH3COO]-	411.228951	194.2
[M+Na-2H]-	373.189766	189.2
[M]+	352.21455142	181.4
[M]-	352.21564858	181.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.