CID 5906493

3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one

Structural Information

Molecular Formula
C6H6ClF3O2
SMILES
CCO/C=C(/C(=O)C(F)(F)F)\Cl
InChI
InChI=1S/C6H6ClF3O2/c1-2-12-3-4(7)5(11)6(8,9)10/h3H,2H2,1H3/b4-3-
InChIKey
SXBAUTFCZDFBIW-ARJAWSKDSA-N
Compound name
(Z)-3-chloro-4-ethoxy-1,1,1-trifluorobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

202.00084 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.00812 132.9
[M+Na]+ 224.99006 141.8
[M-H]- 200.99356 129.6
[M+NH4]+ 220.03466 152.9
[M+K]+ 240.96400 139.1
[M+H-H2O]+ 184.99810 127.3
[M+HCOO]- 246.99904 146.6
[M+CH3COO]- 261.01469 182.0
[M+Na-2H]- 222.97551 136.4
[M]+ 202.00029 132.0
[M]- 202.00139 132.0
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