CID 47459

Quinuclium bromide

Structural Information

Molecular Formula

C₁₄H₁₈NO

SMILES

C[N+]12CCC(CC1)(C(=O)C2)C3=CC=CC=C3

InChI

InChI=1S/C14H18NO/c1-15-9-7-14(8-10-15,13(16)11-15)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3/q+1

InChIKey

UCKSYFRXTAWSPV-UHFFFAOYSA-N

Compound name

1-methyl-4-phenyl-1-azoniabicyclo[2.2.2]octan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 146
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	147.5
[M+Na]+	239.12806	152.9
[M-H]-	215.13156	146.6
[M+NH4]+	234.17266	172.5
[M+K]+	255.10200	143.5
[M+H-H2O]+	199.13610	142.1
[M+HCOO]-	261.13704	158.1
[M+CH3COO]-	275.15269	185.1
[M+Na-2H]-	237.11351	161.9
[M]+	216.13829	146.0
[M]-	216.13939	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe