CID 85792

2-phenylcycloheptan-1-one

Structural Information

Molecular Formula
C13H16O
SMILES
C1CCC(C(=O)CC1)C2=CC=CC=C2
InChI
InChI=1S/C13H16O/c14-13-10-6-2-5-9-12(13)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10H2
InChIKey
PVHNKILPLXXDDZ-UHFFFAOYSA-N
Compound name
2-phenylcycloheptan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

112
Patents

188.12012 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.12740 138.8
[M+Na]+ 211.10934 142.2
[M-H]- 187.11284 145.6
[M+NH4]+ 206.15394 156.7
[M+K]+ 227.08328 143.6
[M+H-H2O]+ 171.11738 133.5
[M+HCOO]- 233.11832 158.9
[M+CH3COO]- 247.13397 184.1
[M+Na-2H]- 209.09479 143.4
[M]+ 188.11957 131.5
[M]- 188.12067 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