CID 14471032

1-chloro-4,4,4-trifluorobutan-2-one

Structural Information

Molecular Formula
C4H4ClF3O
SMILES
C(C(=O)CCl)C(F)(F)F
InChI
InChI=1S/C4H4ClF3O/c5-2-3(9)1-4(6,7)8/h1-2H2
InChIKey
FEJLGVYDLXQEEV-UHFFFAOYSA-N
Compound name
1-chloro-4,4,4-trifluorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

159.99028 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.99756 122.4
[M+Na]+ 182.97950 131.9
[M-H]- 158.98300 119.2
[M+NH4]+ 178.02410 144.1
[M+K]+ 198.95344 129.5
[M+H-H2O]+ 142.98754 117.1
[M+HCOO]- 204.98848 137.2
[M+CH3COO]- 219.00413 174.9
[M+Na-2H]- 180.96495 128.0
[M]+ 159.98973 120.6
[M]- 159.99083 120.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe