CID 61644638

4-(trifluoromethyl)oxan-4-ol

Structural Information

Molecular Formula
C6H9F3O2
SMILES
C1COCCC1(C(F)(F)F)O
InChI
InChI=1S/C6H9F3O2/c7-6(8,9)5(10)1-3-11-4-2-5/h10H,1-4H2
InChIKey
MLILQWLEIJLQNC-UHFFFAOYSA-N
Compound name
4-(trifluoromethyl)oxan-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

170.05547 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.062746 130.5
[M+Na]+ 193.044688 137.2
[M-H]- 169.048194 129.2
[M+NH4]+ 188.089293 150.6
[M+K]+ 209.018628 137.2
[M+H-H2O]+ 153.052730 124.1
[M+HCOO]- 215.053671 145.0
[M+CH3COO]- 229.069321 172.2
[M+Na-2H]- 191.030136 137.9
[M]+ 170.05492142 122.7
[M]- 170.05601858 122.7
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