CID 36964

34848-34-5

Structural Information

Molecular Formula
C12H11BrF6O2
SMILES
CC(C(C1=CC=C(C=C1)Br)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H11BrF6O2/c1-6(9(20)7-2-4-8(13)5-3-7)10(21,11(14,15)16)12(17,18)19/h2-6,9,20-21H,1H3
InChIKey
BNKKVEOQNMYQKJ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-4,4,4-trifluoro-2-methyl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

379.98465 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.99193 180.7
[M+Na]+ 402.97387 190.6
[M-H]- 378.97737 177.0
[M+NH4]+ 398.01847 194.8
[M+K]+ 418.94781 178.0
[M+H-H2O]+ 362.98191 176.5
[M+HCOO]- 424.98285 186.6
[M+CH3COO]- 438.99850 207.7
[M+Na-2H]- 400.95932 182.1
[M]+ 379.98410 188.9
[M]- 379.98520 188.9
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.