CID 10900851

109459-28-1

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: 137
Patents: 244.00171 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	245.00899	154.6
[M+Na]+	266.99093	160.8
[M+NH4]+	262.03553	158.7
[M+K]+	282.96487	156.1
[M-H]-	242.99443	149.2
[M+Na-2H]-	264.97638	155.6
[M]+	244.00116	153.9
[M]-	244.00226	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe