CID 9871

1,1,1-trifluoroacetone

Structural Information

Molecular Formula
C3H3F3O
SMILES
CC(=O)C(F)(F)F
InChI
InChI=1S/C3H3F3O/c1-2(7)3(4,5)6/h1H3
InChIKey
FHUDAMLDXFJHJE-UHFFFAOYSA-N
Compound name
1,1,1-trifluoropropan-2-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

12
References

7954
Patents

112.013596 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.02087 113.3
[M+Na]+ 135.00281 122.4
[M-H]- 111.00632 110.4
[M+NH4]+ 130.04742 136.1
[M+K]+ 150.97675 122.6
[M+H-H2O]+ 95.010856 107.4
[M+HCOO]- 157.01180 132.8
[M+CH3COO]- 171.02745 168.0
[M+Na-2H]- 132.98826 119.8
[M]+ 112.01305 109.2
[M]- 112.01414 109.2
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