CID 36944

Nsc664186

Structural Information

Molecular Formula
C12H12F6O2
SMILES
CC(C(C1=CC=CC=C1)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C12H12F6O2/c1-7(9(19)8-5-3-2-4-6-8)10(20,11(13,14)15)12(16,17)18/h2-7,9,19-20H,1H3
InChIKey
USWUWAGJWLNXBZ-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-2-methyl-1-phenyl-3-(trifluoromethyl)butane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

302.07416 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.08144 159.8
[M+Na]+ 325.06338 166.2
[M-H]- 301.06688 152.9
[M+NH4]+ 320.10798 173.0
[M+K]+ 341.03732 162.7
[M+H-H2O]+ 285.07142 150.1
[M+HCOO]- 347.07236 167.6
[M+CH3COO]- 361.08801 197.8
[M+Na-2H]- 323.04883 162.0
[M]+ 302.07361 149.3
[M]- 302.07471 149.3
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

patents stripe