CID 86812250

1807882-32-1

Structural Information

Molecular Formula
C8H12O2
SMILES
CC1([C@@H]2[C@H](C1=O)CCO2)C
InChI
InChI=1S/C8H12O2/c1-8(2)6(9)5-3-4-10-7(5)8/h5,7H,3-4H2,1-2H3/t5-,7-/m0/s1
InChIKey
IBUYIUUEKIEMMA-FSPLSTOPSA-N
Compound name
(1S,5R)-7,7-dimethyl-2-oxabicyclo[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

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 121.5
[M+Na]+ 163.07294 129.5
[M-H]- 139.07644 127.3
[M+NH4]+ 158.11754 140.6
[M+K]+ 179.04688 132.2
[M+H-H2O]+ 123.08098 114.4
[M+HCOO]- 185.08192 142.0
[M+CH3COO]- 199.09757 177.3
[M+Na-2H]- 161.05839 128.5
[M]+ 140.08317 131.2
[M]- 140.08427 131.2
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.