CID 12501587

Rac-(1r,5s)-7,7-dimethylbicyclo[3.2.0]heptan-6-one

Structural Information

Molecular Formula
C9H14O
SMILES
CC1([C@@H]2CCC[C@@H]2C1=O)C
InChI
InChI=1S/C9H14O/c1-9(2)7-5-3-4-6(7)8(9)10/h6-7H,3-5H2,1-2H3/t6-,7+/m0/s1
InChIKey
INDMRFDFEBAXTK-NKWVEPMBSA-N
Compound name
(1R,5S)-7,7-dimethylbicyclo[3.2.0]heptan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

138.10446 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.111736 125.9
[M+Na]+ 161.093678 133.7
[M-H]- 137.097184 131.0
[M+NH4]+ 156.138283 146.4
[M+K]+ 177.067618 134.6
[M+H-H2O]+ 121.101720 118.6
[M+HCOO]- 183.102661 146.8
[M+CH3COO]- 197.118311 178.4
[M+Na-2H]- 159.079126 131.2
[M]+ 138.10391142 134.0
[M]- 138.10500858 134.0
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.