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 150.7
[M+Na]+ 239.10426 155.1
[M-H]- 215.10776 156.5
[M+NH4]+ 234.14886 170.1
[M+K]+ 255.07820 152.6
[M+H-H2O]+ 199.11230 143.9
[M+HCOO]- 261.11324 171.7
[M+CH3COO]- 275.12889 186.7
[M+Na-2H]- 237.08971 151.7
[M]+ 216.11449 147.8
[M]- 216.11559 147.8
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