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
(3aS,6aR)-5,5-difluoro-1,3,3a,4,6,6a-hexahydropentalen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

160.06998 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.07726 130.5
[M+Na]+ 183.05920 139.7
[M-H]- 159.06270 132.6
[M+NH4]+ 178.10380 157.9
[M+K]+ 199.03314 137.2
[M+H-H2O]+ 143.06724 125.4
[M+HCOO]- 205.06818 150.6
[M+CH3COO]- 219.08383 175.7
[M+Na-2H]- 181.04465 133.2
[M]+ 160.06943 125.4
[M]- 160.07053 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