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]+ 243.13796 159.9
[M+Na]+ 265.11990 167.0
[M-H]- 241.12340 162.3
[M+NH4]+ 260.16450 174.4
[M+K]+ 281.09384 160.1
[M+H-H2O]+ 225.12794 147.3
[M+HCOO]- 287.12888 172.4
[M+CH3COO]- 301.14453 196.0
[M+Na-2H]- 263.10535 160.7
[M]+ 242.13013 149.8
[M]- 242.13123 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.