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]+ 187.11174 141.3
[M+Na]+ 209.09368 149.1
[M-H]- 185.09718 147.7
[M+NH4]+ 204.13828 166.3
[M+K]+ 225.06762 145.5
[M+H-H2O]+ 169.10172 136.4
[M+HCOO]- 231.10266 163.4
[M+CH3COO]- 245.11831 155.2
[M+Na-2H]- 207.07913 144.3
[M]+ 186.10391 139.6
[M]- 186.10501 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.