CID 70556

Spirodecanone

Structural Information

Molecular Formula

C₁₃H₁₇N₃O

SMILES

C1CNCCC12C(=O)NCN2C3=CC=CC=C3

InChI

InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)

InChIKey

HTQWGIHCFPWKAS-UHFFFAOYSA-N

Compound name

1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 1025
Patents: 231.13716 Da
Monoisotopic Mass: 0.8
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]+	232.14444	155.4
[M+Na]+	254.12638	160.6
[M-H]-	230.12988	156.6
[M+NH4]+	249.17098	171.2
[M+K]+	270.10032	155.2
[M+H-H2O]+	214.13442	146.1
[M+HCOO]-	276.13536	168.5
[M+CH3COO]-	290.15101	164.6
[M+Na-2H]-	252.11183	158.2
[M]+	231.13661	145.2
[M]-	231.13771	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe