CID 98945

2-benzylcyclohexanone

Structural Information

Molecular Formula
C13H16O
SMILES
C1CCC(=O)C(C1)CC2=CC=CC=C2
InChI
InChI=1S/C13H16O/c14-13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2
InChIKey
CUYLPYBYCYQGCE-UHFFFAOYSA-N
Compound name
2-benzylcyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

132
Patents

188.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 141.5
[M+Na]+ 211.10934 146.7
[M-H]- 187.11284 147.4
[M+NH4]+ 206.15394 160.8
[M+K]+ 227.08328 143.7
[M+H-H2O]+ 171.11738 134.7
[M+HCOO]- 233.11832 162.4
[M+CH3COO]- 247.13397 182.4
[M+Na-2H]- 209.09479 146.5
[M]+ 188.11957 137.0
[M]- 188.12067 137.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe