CID 218324

4-(1-hydroxycyclopentyl)-1-phenylbut-2-yn-1-one

Structural Information

Molecular Formula
C15H16O2
SMILES
C1CCC(C1)(CC#CC(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C15H16O2/c16-14(13-7-2-1-3-8-13)9-6-12-15(17)10-4-5-11-15/h1-3,7-8,17H,4-5,10-12H2
InChIKey
CAWFPGCKNZOGFF-UHFFFAOYSA-N
Compound name
4-(1-hydroxycyclopentyl)-1-phenylbut-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.12232 159.7
[M+Na]+ 251.10426 168.4
[M-H]- 227.10776 162.6
[M+NH4]+ 246.14886 178.0
[M+K]+ 267.07820 160.9
[M+H-H2O]+ 211.11230 147.6
[M+HCOO]- 273.11324 174.4
[M+CH3COO]- 287.12889 191.5
[M+Na-2H]- 249.08971 161.0
[M]+ 228.11449 151.1
[M]- 228.11559 151.1
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

No patent data available for this compound.