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

9005
Patents

114.02925 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.036526 115.9
[M+Na]+ 137.018468 124.5
[M-H]- 113.021974 111.4
[M+NH4]+ 132.063073 138.0
[M+K]+ 152.992408 123.8
[M+H-H2O]+ 97.026510 110.1
[M+HCOO]- 159.027451 134.7
[M+CH3COO]- 173.043101 165.4
[M+Na-2H]- 135.003916 123.0
[M]+ 114.02870142 111.2
[M]- 114.02979858 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