CID 238389

3,3,4,4,4-pentafluorobutan-2-one

Structural Information

Molecular Formula
C4H3F5O
SMILES
CC(=O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C4H3F5O/c1-2(10)3(5,6)4(7,8)9/h1H3
InChIKey
ZHJANTJICQVKOI-UHFFFAOYSA-N
Compound name
3,3,4,4,4-pentafluorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

196
Patents

162.0104 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.01768 122.7
[M+Na]+ 184.99962 132.0
[M-H]- 161.00312 117.3
[M+NH4]+ 180.04422 143.4
[M+K]+ 200.97356 131.4
[M+H-H2O]+ 145.00766 115.3
[M+HCOO]- 207.00860 138.2
[M+CH3COO]- 221.02425 177.3
[M+Na-2H]- 182.98507 128.2
[M]+ 162.00985 115.8
[M]- 162.01095 115.8
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