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]+ 141.09100 122.5
[M+Na]+ 163.07294 129.5
[M-H]- 139.07644 127.2
[M+NH4]+ 158.11754 140.8
[M+K]+ 179.04688 131.4
[M+H-H2O]+ 123.08098 113.9
[M+HCOO]- 185.08192 143.9
[M+CH3COO]- 199.09757 177.9
[M+Na-2H]- 161.05839 127.3
[M]+ 140.08317 131.3
[M]- 140.08427 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.