CID 155819952

Rac-(1r,3s,5r)-3-methoxybicyclo[3.2.0]heptan-6-one

Structural Information

Molecular Formula
C8H12O2
SMILES
CO[C@@H]1C[C@H]2CC(=O)[C@H]2C1
InChI
InChI=1S/C8H12O2/c1-10-6-2-5-3-8(9)7(5)4-6/h5-7H,2-4H2,1H3/t5-,6+,7-/m0/s1
InChIKey
QBAJRNUFNZSNTB-XVMARJQXSA-N
Compound name
(1S,3R,5S)-3-methoxybicyclo[3.2.0]heptan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

140.08372 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.090996 122.5
[M+Na]+ 163.072938 129.5
[M-H]- 139.076444 127.2
[M+NH4]+ 158.117543 140.8
[M+K]+ 179.046878 131.4
[M+H-H2O]+ 123.080980 113.9
[M+HCOO]- 185.081921 143.9
[M+CH3COO]- 199.097571 177.9
[M+Na-2H]- 161.058386 127.3
[M]+ 140.08317142 131.3
[M]- 140.08426858 131.3
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.