CID 36948

Nsc664183

Structural Information

Molecular Formula
C13H12F6O2
SMILES
C1CC2=CC=CC=C2C(C1C(C(F)(F)F)(C(F)(F)F)O)O
InChI
InChI=1S/C13H12F6O2/c14-12(15,16)11(21,13(17,18)19)9-6-5-7-3-1-2-4-8(7)10(9)20/h1-4,9-10,20-21H,5-6H2
InChIKey
XIRXXXXJQVXTQG-UHFFFAOYSA-N
Compound name
2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,2,3,4-tetrahydronaphthalen-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.07416 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.08144 165.2
[M+Na]+ 337.06338 172.9
[M-H]- 313.06688 159.1
[M+NH4]+ 332.10798 179.4
[M+K]+ 353.03732 167.9
[M+H-H2O]+ 297.07142 155.6
[M+HCOO]- 359.07236 171.5
[M+CH3COO]- 373.08801 199.8
[M+Na-2H]- 335.04883 169.2
[M]+ 314.07361 153.3
[M]- 314.07471 153.3
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.