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

5
Patents

264.01965 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.02693 146.1
[M+Na]+ 287.00887 155.0
[M-H]- 263.01237 134.5
[M+NH4]+ 282.05347 161.6
[M+K]+ 302.98281 152.4
[M+H-H2O]+ 247.01691 135.7
[M+HCOO]- 309.01785 152.7
[M+CH3COO]- 323.03350 192.9
[M+Na-2H]- 284.99432 150.4
[M]+ 264.01910 132.0
[M]- 264.02020 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