CID 6409

2,2,2-trifluoroethanol

Structural Information

Molecular Formula
C2H3F3O
SMILES
C(C(F)(F)F)O
InChI
InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2
InChIKey
RHQDFWAXVIIEBN-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethanol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1593
References

109114
Patents

100.013596 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.02087 111.1
[M+Na]+ 123.00281 120.2
[M-H]- 99.006320 106.8
[M+NH4]+ 118.04742 133.8
[M+K]+ 138.97675 119.8
[M+H-H2O]+ 83.010856 105.5
[M+HCOO]- 145.01180 130.2
[M+CH3COO]- 159.02745 162.4
[M+Na-2H]- 120.98826 118.8
[M]+ 100.01305 106.1
[M]- 100.01414 106.1
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