CID 137512

3,3,3-trifluoro-1-propanol

Structural Information

Molecular Formula
C3H5F3O
SMILES
C(CO)C(F)(F)F
InChI
InChI=1S/C3H5F3O/c4-3(5,6)1-2-7/h7H,1-2H2
InChIKey
HDBGBTNNPRCVND-UHFFFAOYSA-N
Compound name
3,3,3-trifluoropropan-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

8970
Patents

114.02925 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.03653 115.9
[M+Na]+ 137.01847 124.5
[M-H]- 113.02197 111.4
[M+NH4]+ 132.06307 138.0
[M+K]+ 152.99241 123.8
[M+H-H2O]+ 97.026510 110.1
[M+HCOO]- 159.02745 134.7
[M+CH3COO]- 173.04310 165.4
[M+Na-2H]- 135.00392 123.0
[M]+ 114.02870 111.2
[M]- 114.02980 111.2
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

No patent data available for this compound.