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

9290
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

literature stripe

Patent stripe

patents stripe