CID 10900851

3-oxocyclohex-1-en-1-yl trifluoromethanesulfonate

Structural Information

Molecular Formula
C7H7F3O4S
SMILES
C1CC(=CC(=O)C1)OS(=O)(=O)C(F)(F)F
InChI
InChI=1S/C7H7F3O4S/c8-7(9,10)15(12,13)14-6-3-1-2-5(11)4-6/h4H,1-3H2
InChIKey
FHJYHLPYGBAQKI-UHFFFAOYSA-N
Compound name
(3-oxocyclohexen-1-yl) trifluoromethanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

138
Patents

244.00171 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.00899 143.2
[M+Na]+ 266.99093 151.6
[M-H]- 242.99443 142.9
[M+NH4]+ 262.03553 160.8
[M+K]+ 282.96487 149.4
[M+H-H2O]+ 226.99897 135.7
[M+HCOO]- 288.99991 155.4
[M+CH3COO]- 303.01556 184.9
[M+Na-2H]- 264.97638 146.9
[M]+ 244.00116 141.2
[M]- 244.00226 141.2
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