CID 152676

5724-15-2

Structural Information

Molecular Formula

C₁₂H₁₈NO

SMILES

C[N+](C)(C)CCC(=O)C1=CC=CC=C1

InChI

InChI=1S/C12H18NO/c1-13(2,3)10-9-12(14)11-7-5-4-6-8-11/h4-8H,9-10H2,1-3H3/q+1

InChIKey

NCTDMVAFTYBEOP-UHFFFAOYSA-N

Compound name

trimethyl-(3-oxo-3-phenylpropyl)azanium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 35
Patents: 192.13884 Da
Monoisotopic Mass: 1.6
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]+	193.14612	141.9
[M+Na]+	215.12806	148.0
[M-H]-	191.13156	147.0
[M+NH4]+	210.17266	161.8
[M+K]+	231.10200	141.4
[M+H-H2O]+	175.13610	138.8
[M+HCOO]-	237.13704	165.5
[M+CH3COO]-	251.15269	183.4
[M+Na-2H]-	213.11351	151.1
[M]+	192.13829	142.0
[M]-	192.13939	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe