CID 113742

2-propanol, 1-(4-(3,4-dimethylphenyl)piperazinyl)-3-(2-propionylphenoxy)-, dihydrochloride

Structural Information

Molecular Formula

C₂₄H₃₂N₂O₃

SMILES

CCC(=O)C1=CC=CC=C1OCC(CN2CCN(CC2)C3=CC(=C(C=C3)C)C)O

InChI

InChI=1S/C24H32N2O3/c1-4-23(28)22-7-5-6-8-24(22)29-17-21(27)16-25-11-13-26(14-12-25)20-10-9-18(2)19(3)15-20/h5-10,15,21,27H,4,11-14,16-17H2,1-3H3

InChIKey

GCDJVKGOMYPQLM-UHFFFAOYSA-N

Compound name

1-[2-[3-[4-(3,4-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 396.2413 Da
Monoisotopic Mass: 3.8
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]+	397.248576	200.0
[M+Na]+	419.230518	202.8
[M-H]-	395.234024	204.2
[M+NH4]+	414.275123	207.0
[M+K]+	435.204458	197.8
[M+H-H2O]+	379.238560	188.7
[M+HCOO]-	441.239501	212.3
[M+CH3COO]-	455.255151	223.4
[M+Na-2H]-	417.215966	196.7
[M]+	396.24075142	198.5
[M]-	396.24184858	198.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.