CID 60208608

Pentylone

Structural Information

Molecular Formula

C₁₃H₁₇NO₃

SMILES

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

InChI

InChI=1S/C13H17NO3/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11/h5-7,10,14H,3-4,8H2,1-2H3

InChIKey

DFMLULIEUUXXSA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 13
References: 116
Patents: 235.12085 Da
Monoisotopic Mass: 2.3
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]+	236.12813	155.0
[M+Na]+	258.11007	160.8
[M-H]-	234.11357	160.4
[M+NH4]+	253.15467	172.5
[M+K]+	274.08401	161.1
[M+H-H2O]+	218.11811	149.1
[M+HCOO]-	280.11905	175.3
[M+CH3COO]-	294.13470	194.3
[M+Na-2H]-	256.09552	159.7
[M]+	235.12030	157.6
[M]-	235.12140	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe