CID 5709222

(3e)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

Structural Information

Molecular Formula
C6H7F3O2
SMILES
CCO/C=C/C(=O)C(F)(F)F
InChI
InChI=1S/C6H7F3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+
InChIKey
YKYIFUROKBDHCY-ONEGZZNKSA-N
Compound name
(E)-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4391
Patents

168.03981 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.04709 129.3
[M+Na]+ 191.02903 137.6
[M-H]- 167.03253 125.9
[M+NH4]+ 186.07363 149.9
[M+K]+ 207.00297 136.7
[M+H-H2O]+ 151.03707 122.7
[M+HCOO]- 213.03801 148.4
[M+CH3COO]- 227.05366 177.4
[M+Na-2H]- 189.01448 134.2
[M]+ 168.03926 127.1
[M]- 168.04036 127.1
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