CID 101579983

(3as,6as)-3,6-bis(4-fluorophenyl)-1,3a,4,6a-tetrahydropentalene

Structural Information

Molecular Formula
C20H16F2
SMILES
C1C=C([C@@H]2[C@H]1C(=CC2)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
InChI
InChI=1S/C20H16F2/c21-15-5-1-13(2-6-15)17-9-11-20-18(10-12-19(17)20)14-3-7-16(22)8-4-14/h1-10,19-20H,11-12H2/t19-,20-/m1/s1
InChIKey
BYCGOOZAMHNLGB-WOJBJXKFSA-N
Compound name
(3aS,6aS)-3,6-bis(4-fluorophenyl)-1,3a,4,6a-tetrahydropentalene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.122 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12928 167.1
[M+Na]+ 317.11122 176.7
[M-H]- 293.11472 176.0
[M+NH4]+ 312.15582 187.2
[M+K]+ 333.08516 169.6
[M+H-H2O]+ 277.11926 158.5
[M+HCOO]- 339.12020 188.8
[M+CH3COO]- 353.13585 179.6
[M+Na-2H]- 315.09667 166.4
[M]+ 294.12145 164.3
[M]- 294.12255 164.3
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.