CID 430730

10315-08-9

Structural Information

Molecular Formula

C₁₄H₁₈NO

SMILES

C1C[N+]2(CCC1C(=O)C2)CC3=CC=CC=C3

InChI

InChI=1S/C14H18NO/c16-14-11-15(8-6-13(14)7-9-15)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2/q+1

InChIKey

FVHJUTYAQQXYIV-UHFFFAOYSA-N

Compound name

1-benzyl-1-azoniabicyclo[2.2.2]octan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 216.13884 Da
Monoisotopic Mass: 1.8
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]+	217.14612	146.0
[M+Na]+	239.12806	150.2
[M-H]-	215.13156	144.7
[M+NH4]+	234.17266	169.0
[M+K]+	255.10200	140.9
[M+H-H2O]+	199.13610	141.0
[M+HCOO]-	261.13704	156.7
[M+CH3COO]-	275.15269	185.3
[M+Na-2H]-	237.11351	159.8
[M]+	216.13829	144.2
[M]-	216.13939	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe