CID 10945730

(1r,4r,5s)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one

Structural Information

Molecular Formula
C9H9Cl2F3O2
SMILES
CC1([C@@H]2[C@H]1C(=O)O[C@H]2C(C(F)(F)F)(Cl)Cl)C
InChI
InChI=1S/C9H9Cl2F3O2/c1-7(2)3-4(7)6(15)16-5(3)8(10,11)9(12,13)14/h3-5H,1-2H3/t3-,4+,5-/m1/s1
InChIKey
GMWQNPAZOIIJSH-MROZADKFSA-N
Compound name
(1R,4R,5S)-4-(1,1-dichloro-2,2,2-trifluoroethyl)-6,6-dimethyl-3-oxabicyclo[3.1.0]hexan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

19
Patents

275.99316 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.00044 144.2
[M+Na]+ 298.98238 156.9
[M-H]- 274.98588 146.2
[M+NH4]+ 294.02698 160.6
[M+K]+ 314.95632 152.4
[M+H-H2O]+ 258.99042 140.2
[M+HCOO]- 320.99136 149.8
[M+CH3COO]- 335.00701 197.7
[M+Na-2H]- 296.96783 149.7
[M]+ 275.99261 147.9
[M]- 275.99371 147.9
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