CID 68028

3,3,3-trifluoropropanal

Structural Information

Molecular Formula
C3H3F3O
SMILES
C(C=O)C(F)(F)F
InChI
InChI=1S/C3H3F3O/c4-3(5,6)1-2-7/h2H,1H2
InChIKey
UTMIEQASUFFADK-UHFFFAOYSA-N
Compound name
3,3,3-trifluoropropanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3260
Patents

112.013596 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.020872 113.4
[M+Na]+ 135.002814 122.8
[M-H]- 111.006320 110.5
[M+NH4]+ 130.047419 136.3
[M+K]+ 150.976754 122.5
[M+H-H2O]+ 95.010856 107.5
[M+HCOO]- 157.011797 134.0
[M+CH3COO]- 171.027447 167.2
[M+Na-2H]- 132.988262 121.2
[M]+ 112.01304742 110.1
[M]- 112.01414458 110.1
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