CID 21514676

4-(hydroxymethyl)-4-phenylcyclohexan-1-one

Structural Information

Molecular Formula
C13H16O2
SMILES
C1CC(CCC1=O)(CO)C2=CC=CC=C2
InChI
InChI=1S/C13H16O2/c14-10-13(8-6-12(15)7-9-13)11-4-2-1-3-5-11/h1-5,14H,6-10H2
InChIKey
LNDAAGLXLPQHRH-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)-4-phenylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

204.11504 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.12232 146.0
[M+Na]+ 227.10426 151.7
[M-H]- 203.10776 150.9
[M+NH4]+ 222.14886 165.9
[M+K]+ 243.07820 148.5
[M+H-H2O]+ 187.11230 139.8
[M+HCOO]- 249.11324 165.6
[M+CH3COO]- 263.12889 181.3
[M+Na-2H]- 225.08971 151.5
[M]+ 204.11449 141.4
[M]- 204.11559 141.4
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