CID 293418

101564-48-1

Structural Information

Molecular Formula
C12H13BrF6O2
SMILES
CC1=C(C(=O)C(C(C1)(C)C)C(C(F)(F)F)(C(F)(F)F)O)Br
InChI
InChI=1S/C12H13BrF6O2/c1-5-4-9(2,3)8(7(20)6(5)13)10(21,11(14,15)16)12(17,18)19/h8,21H,4H2,1-3H3
InChIKey
DPQCPKKVUDMATE-UHFFFAOYSA-N
Compound name
2-bromo-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.0003 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.00758 178.6
[M+Na]+ 404.98952 191.3
[M-H]- 380.99302 176.8
[M+NH4]+ 400.03412 196.0
[M+K]+ 420.96346 178.9
[M+H-H2O]+ 364.99756 176.2
[M+HCOO]- 426.99850 185.3
[M+CH3COO]- 441.01415 211.3
[M+Na-2H]- 402.97497 181.0
[M]+ 381.99975 187.9
[M]- 382.00085 187.9
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

No patent data available for this compound.