CID 122129922

N-propyl bk-bdb

Structural Information

Molecular Formula

C₁₄H₁₉NO₃

SMILES

CCCNC(CC)C(=O)C1=CC2=C(C=C1)OCO2

InChI

InChI=1S/C14H19NO3/c1-3-7-15-11(4-2)14(16)10-5-6-12-13(8-10)18-9-17-12/h5-6,8,11,15H,3-4,7,9H2,1-2H3

InChIKey

NRIHOTHAMAUSRO-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-2-(propylamino)butan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
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	159.9
[M+Na]+	272.125708	165.2
[M-H]-	248.129214	165.0
[M+NH4]+	267.170313	176.7
[M+K]+	288.099648	165.3
[M+H-H2O]+	232.133750	153.7
[M+HCOO]-	294.134691	179.8
[M+CH3COO]-	308.150341	197.3
[M+Na-2H]-	270.111156	163.9
[M]+	249.13594142	162.8
[M]-	249.13703858	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.