CID 89686931

1447943-05-6

Structural Information

Molecular Formula
C8H10F2O
SMILES
C1[C@@H]2CC(C[C@@H]2CC1=O)(F)F
InChI
InChI=1S/C8H10F2O/c9-8(10)3-5-1-7(11)2-6(5)4-8/h5-6H,1-4H2/t5-,6+
InChIKey
XLXHKWUHWJMLKF-OLQVQODUSA-N
Compound name
(3aR,6aS)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

160.06998 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.077256 130.5
[M+Na]+ 183.059198 139.7
[M-H]- 159.062704 132.6
[M+NH4]+ 178.103803 157.9
[M+K]+ 199.033138 137.2
[M+H-H2O]+ 143.067240 125.4
[M+HCOO]- 205.068181 150.6
[M+CH3COO]- 219.083831 175.7
[M+Na-2H]- 181.044646 133.2
[M]+ 160.06943142 125.4
[M]- 160.07052858 125.4
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

patents stripe