CID 13299806

90550-11-1

Structural Information

Molecular Formula
C5H5F3O
SMILES
C/C=C/C(=O)C(F)(F)F
InChI
InChI=1S/C5H5F3O/c1-2-3-4(9)5(6,7)8/h2-3H,1H3/b3-2+
InChIKey
MMIJRVZWOIRLDQ-NSCUHMNNSA-N
Compound name
(E)-1,1,1-trifluoropent-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

138.02925 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03653 121.4
[M+Na]+ 161.01847 130.1
[M-H]- 137.02197 118.2
[M+NH4]+ 156.06307 143.2
[M+K]+ 176.99241 129.1
[M+H-H2O]+ 121.02651 115.3
[M+HCOO]- 183.02745 140.5
[M+CH3COO]- 197.04310 172.4
[M+Na-2H]- 159.00392 126.8
[M]+ 138.02870 117.3
[M]- 138.02980 117.3
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