CID 2777083

4,4,4-trifluorobutanal

Structural Information

Molecular Formula
C4H5F3O
SMILES
C(CC(F)(F)F)C=O
InChI
InChI=1S/C4H5F3O/c5-4(6,7)2-1-3-8/h3H,1-2H2
InChIKey
SCJCDNUXDWFVFI-UHFFFAOYSA-N
Compound name
4,4,4-trifluorobutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1779
Patents

126.02925 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.036526 118.2
[M+Na]+ 149.018468 127.2
[M-H]- 125.021974 115.1
[M+NH4]+ 144.063073 140.6
[M+K]+ 164.992408 126.6
[M+H-H2O]+ 109.026510 112.1
[M+HCOO]- 171.027451 138.4
[M+CH3COO]- 185.043101 170.2
[M+Na-2H]- 147.003916 125.4
[M]+ 126.02870142 115.2
[M]- 126.02979858 115.2
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