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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.12232 151.3
[M+Na]+ 239.10426 161.8
[M+NH4]+ 234.14886 159.6
[M+K]+ 255.07820 157.2
[M-H]- 215.10776 154.1
[M+Na-2H]- 237.08971 157.4
[M]+ 216.11449 153.3
[M]- 216.11559 153.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe