CID 19764665

3-butynyl triflate

Structural Information

Molecular Formula

C₅H₅F₃O₃S

SMILES

C#CCCOS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C5H5F3O3S/c1-2-3-4-11-12(9,10)5(6,7)8/h1H,3-4H2

InChIKey

XFVIATXXUXJZDN-UHFFFAOYSA-N

Compound name

but-3-ynyl trifluoromethanesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 201.99115 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]+	202.99843	136.2
[M+Na]+	224.98037	146.7
[M-H]-	200.98387	133.3
[M+NH4]+	220.02497	153.6
[M+K]+	240.95431	145.7
[M+H-H2O]+	184.98841	123.9
[M+HCOO]-	246.98935	145.2
[M+CH3COO]-	261.00500	187.3
[M+Na-2H]-	222.96582	139.4
[M]+	201.99060	131.4
[M]-	201.99170	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe