CID 11298416

3-phenylcycloheptan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

188.12012 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 138.8
[M+Na]+ 211.109338 142.2
[M-H]- 187.112844 145.6
[M+NH4]+ 206.153943 156.7
[M+K]+ 227.083278 143.6
[M+H-H2O]+ 171.117380 133.5
[M+HCOO]- 233.118321 158.9
[M+CH3COO]- 247.133971 184.1
[M+Na-2H]- 209.094786 143.4
[M]+ 188.11957142 131.5
[M]- 188.12066858 131.5
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