CID 15162469

1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-ol

Structural Information

Molecular Formula
C6HF13O
SMILES
C(C(C(F)(F)F)(C(F)(F)F)F)(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C6HF13O/c7-1(3(8,9)10,4(11,12)13)2(20,5(14,15)16)6(17,18)19/h20H
InChIKey
XKMXDCKJYUSARR-UHFFFAOYSA-N
Compound name
1,1,1,3,4,4,4-heptafluoro-2,3-bis(trifluoromethyl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

335.982 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.98928 158.6
[M+Na]+ 358.97122 168.4
[M-H]- 334.97472 143.8
[M+NH4]+ 354.01582 170.7
[M+K]+ 374.94516 165.5
[M+H-H2O]+ 318.97926 146.0
[M+HCOO]- 380.98020 158.3
[M+CH3COO]- 394.99585 205.9
[M+Na-2H]- 356.95667 162.7
[M]+ 335.98145 137.2
[M]- 335.98255 137.2
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