CID 10931730

(s)-3-phenylcyclopentanone

Structural Information

Molecular Formula

C₁₁H₁₂O

SMILES

C1CC(=O)C[C@H]1C2=CC=CC=C2

InChI

InChI=1S/C11H12O/c12-11-7-6-10(8-11)9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1

InChIKey

MFBXYJLOYZMFIN-JTQLQIEISA-N

Compound name

(3S)-3-phenylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 247
Patents: 160.08882 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]+	161.09610	133.0
[M+Na]+	183.07804	140.1
[M-H]-	159.08154	139.7
[M+NH4]+	178.12264	155.4
[M+K]+	199.05198	137.5
[M+H-H2O]+	143.08608	127.1
[M+HCOO]-	205.08702	156.8
[M+CH3COO]-	219.10267	175.9
[M+Na-2H]-	181.06349	137.6
[M]+	160.08827	130.1
[M]-	160.08937	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe