CID 3084814

3-(trifluoromethylsulfonyloxy)prop-1-yne

Structural Information

Molecular Formula

C₄H₃F₃O₃S

SMILES

C#CCOS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C4H3F3O3S/c1-2-3-10-11(8,9)4(5,6)7/h1H,3H2

InChIKey

ROQYGSVHXLIXGO-UHFFFAOYSA-N

Compound name

prop-2-ynyl trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 168
Patents: 187.9755 Da
Monoisotopic Mass: 1.0
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]+	188.98278	132.2
[M+Na]+	210.96472	143.1
[M-H]-	186.96822	129.5
[M+NH4]+	206.00932	150.2
[M+K]+	226.93866	142.3
[M+H-H2O]+	170.97276	120.1
[M+HCOO]-	232.97370	141.6
[M+CH3COO]-	246.98935	184.6
[M+Na-2H]-	208.95017	135.9
[M]+	187.97495	127.1
[M]-	187.97605	127.1

Literature stripe

literature stripe

Patent stripe

patents stripe