CID 145874726

Rac-(1r,4r,5r)-5-phenylbicyclo[2.2.1]heptan-2-one

Structural Information

Molecular Formula
C13H14O
SMILES
C1[C@H]2C[C@@H]([C@@H]1CC2=O)C3=CC=CC=C3
InChI
InChI=1S/C13H14O/c14-13-8-10-6-11(13)7-12(10)9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/t10-,11-,12+/m0/s1
InChIKey
XOHWKOXIHVCUJO-SDDRHHMPSA-N
Compound name
(1S,4S,5S)-5-phenylbicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

186.10446 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.111736 141.3
[M+Na]+ 209.093678 149.1
[M-H]- 185.097184 147.7
[M+NH4]+ 204.138283 166.3
[M+K]+ 225.067618 145.5
[M+H-H2O]+ 169.101720 136.4
[M+HCOO]- 231.102661 163.4
[M+CH3COO]- 245.118311 155.2
[M+Na-2H]- 207.079126 144.3
[M]+ 186.10391142 139.6
[M]- 186.10500858 139.6
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.