CID 3038667

4'-(4-butoxybutoxy)-3-dibutylamino-3'-ethylpropiophenone hydrochloride

Structural Information

Molecular Formula

C₂₇H₄₇NO₃

SMILES

CCCCN(CCCC)CCC(=O)C1=CC(=C(C=C1)OCCCCOCCCC)CC

InChI

InChI=1S/C27H47NO3/c1-5-9-17-28(18-10-6-2)19-16-26(29)25-14-15-27(24(8-4)23-25)31-22-13-12-21-30-20-11-7-3/h14-15,23H,5-13,16-22H2,1-4H3

InChIKey

HJDNOAKNUNFMLW-UHFFFAOYSA-N

Compound name

1-[4-(4-butoxybutoxy)-3-ethylphenyl]-3-(dibutylamino)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 433.3556 Da
Monoisotopic Mass: 6.7
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]+	434.362876	218.4
[M+Na]+	456.344818	218.9
[M-H]-	432.348324	220.5
[M+NH4]+	451.389423	228.5
[M+K]+	472.318758	215.5
[M+H-H2O]+	416.352860	208.6
[M+HCOO]-	478.353801	238.1
[M+CH3COO]-	492.369451	241.5
[M+Na-2H]-	454.330266	213.8
[M]+	433.35505142	229.0
[M]-	433.35614858	229.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.