CID 21527287

1-cyclopentyl-3-phenylpropane-1,3-dione

Structural Information

Molecular Formula

C₁₄H₁₆O₂

SMILES

C1CCC(C1)C(=O)CC(=O)C2=CC=CC=C2

InChI

InChI=1S/C14H16O2/c15-13(11-6-2-1-3-7-11)10-14(16)12-8-4-5-9-12/h1-3,6-7,12H,4-5,8-10H2

InChIKey

IBWLSRHORPQIFK-UHFFFAOYSA-N

Compound name

1-cyclopentyl-3-phenylpropane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 216.11504 Da
Monoisotopic Mass: 3.0
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]+	217.122316	150.7
[M+Na]+	239.104258	155.1
[M-H]-	215.107764	156.5
[M+NH4]+	234.148863	170.1
[M+K]+	255.078198	152.6
[M+H-H2O]+	199.112300	143.9
[M+HCOO]-	261.113241	171.7
[M+CH3COO]-	275.128891	186.7
[M+Na-2H]-	237.089706	151.7
[M]+	216.11449142	147.8
[M]-	216.11558858	147.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe