CID 2782627

14115-49-2

Structural Information

Molecular Formula
C6H5F9O
SMILES
C(CO)C(C(F)(F)F)(C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C6H5F9O/c7-4(8,9)3(1-2-16,5(10,11)12)6(13,14)15/h16H,1-2H2
InChIKey
BUPOXNIZANUQTQ-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3,3-bis(trifluoromethyl)butan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

264.01965 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.026926 146.1
[M+Na]+ 287.008868 155.0
[M-H]- 263.012374 134.5
[M+NH4]+ 282.053473 161.6
[M+K]+ 302.982808 152.4
[M+H-H2O]+ 247.016910 135.7
[M+HCOO]- 309.017851 152.7
[M+CH3COO]- 323.033501 192.9
[M+Na-2H]- 284.994316 150.4
[M]+ 264.01910142 132.0
[M]- 264.02019858 132.0
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