CID 36432

33388-72-6

Structural Information

Molecular Formula

C₁₄H₁₉NO₂

SMILES

CCCCCN1C(=O)C2C3CC(C2C1=O)C=C3

InChI

InChI=1S/C14H19NO2/c1-2-3-4-7-15-13(16)11-9-5-6-10(8-9)12(11)14(15)17/h5-6,9-12H,2-4,7-8H2,1H3

InChIKey

POSUBRMCTKRTPV-UHFFFAOYSA-N

Compound name

4-pentyl-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 233.14159 Da
Monoisotopic Mass: 2.1
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]+	234.148866	157.8
[M+Na]+	256.130808	166.7
[M-H]-	232.134314	160.7
[M+NH4]+	251.175413	182.8
[M+K]+	272.104748	163.1
[M+H-H2O]+	216.138850	153.7
[M+HCOO]-	278.139791	177.4
[M+CH3COO]-	292.155441	194.3
[M+Na-2H]-	254.116256	156.8
[M]+	233.14104142	160.4
[M]-	233.14213858	160.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe