CID 119057570

Dipentylone

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CCCC(C(=O)C1=CC2=C(C=C1)OCO2)N(C)C

InChI

InChI=1S/C14H19NO3/c1-4-5-11(15(2)3)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11H,4-5,9H2,1-3H3

InChIKey

PQTJKFUXRBKONZ-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 7
Patents: 249.13649 Da
Monoisotopic Mass: 2.8
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]+	250.143766	160.2
[M+Na]+	272.125708	165.7
[M-H]-	248.129214	166.8
[M+NH4]+	267.170313	177.7
[M+K]+	288.099648	167.1
[M+H-H2O]+	232.133750	154.0
[M+HCOO]-	294.134691	180.6
[M+CH3COO]-	308.150341	200.8
[M+Na-2H]-	270.111156	163.5
[M]+	249.13594142	164.3
[M]-	249.13703858	164.3

Literature stripe

literature stripe

Patent stripe

patents stripe