CID 75481197

Methyl 2-trifluoromethanesulfonylacetate

Structural Information

Molecular Formula

C₄H₅F₃O₄S

SMILES

COC(=O)CS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C4H5F3O4S/c1-11-3(8)2-12(9,10)4(5,6)7/h2H2,1H3

InChIKey

CZFUPQHLLOKMST-UHFFFAOYSA-N

Compound name

methyl 2-(trifluoromethylsulfonyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 205.98607 Da
Monoisotopic Mass: 0.7
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]+	206.99335	132.6
[M+Na]+	228.97529	141.7
[M-H]-	204.97879	129.6
[M+NH4]+	224.01989	151.8
[M+K]+	244.94923	140.9
[M+H-H2O]+	188.98333	126.0
[M+HCOO]-	250.98427	145.9
[M+CH3COO]-	264.99992	178.8
[M+Na-2H]-	226.96074	136.3
[M]+	205.98552	133.3
[M]-	205.98662	133.3

Literature stripe

literature stripe

Patent stripe

patents stripe