CID 3059808

77267-32-4

Structural Information

Molecular Formula
C16H18O2
SMILES
C1CCC(C(C1)CC#CC(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C16H18O2/c17-15-11-5-4-9-14(15)10-6-12-16(18)13-7-2-1-3-8-13/h1-3,7-8,14-15,17H,4-5,9-11H2
InChIKey
LEEWKEOOBIXYJS-UHFFFAOYSA-N
Compound name
4-(2-hydroxycyclohexyl)-1-phenylbut-2-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.13068 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.137956 159.9
[M+Na]+ 265.119898 167.0
[M-H]- 241.123404 162.3
[M+NH4]+ 260.164503 174.4
[M+K]+ 281.093838 160.1
[M+H-H2O]+ 225.127940 147.3
[M+HCOO]- 287.128881 172.4
[M+CH3COO]- 301.144531 196.0
[M+Na-2H]- 263.105346 160.7
[M]+ 242.13013142 149.8
[M]- 242.13122858 149.8
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

No patent data available for this compound.