CID 580922

129164-39-2

Structural Information

Molecular Formula

C₁₄H₁₉NO

SMILES

CC1CN(CCC1=O)CCC2=CC=CC=C2

InChI

InChI=1S/C14H19NO/c1-12-11-15(10-8-14(12)16)9-7-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3

InChIKey

FYNKVRCSKRJSSF-UHFFFAOYSA-N

Compound name

3-methyl-1-(2-phenylethyl)piperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 11
Patents: 217.14667 Da
Monoisotopic Mass: 2.2
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]+	218.15395	150.6
[M+Na]+	240.13589	156.3
[M-H]-	216.13939	155.1
[M+NH4]+	235.18049	167.7
[M+K]+	256.10983	152.9
[M+H-H2O]+	200.14393	142.6
[M+HCOO]-	262.14487	169.8
[M+CH3COO]-	276.16052	189.1
[M+Na-2H]-	238.12134	154.3
[M]+	217.14612	147.4
[M]-	217.14722	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe