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]+ 229.122316 159.7
[M+Na]+ 251.104258 168.4
[M-H]- 227.107764 162.6
[M+NH4]+ 246.148863 178.0
[M+K]+ 267.078198 160.9
[M+H-H2O]+ 211.112300 147.6
[M+HCOO]- 273.113241 174.4
[M+CH3COO]- 287.128891 191.5
[M+Na-2H]- 249.089706 161.0
[M]+ 228.11449142 151.1
[M]- 228.11558858 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.