CID 11229773

2-[[(trifluoromethyl)sulfonyl]oxy]acetic acid methyl ester

Structural Information

Molecular Formula

C₄H₅F₃O₅S

SMILES

COC(=O)COS(=O)(=O)C(F)(F)F

InChI

InChI=1S/C4H5F3O5S/c1-11-3(8)2-12-13(9,10)4(5,6)7/h2H2,1H3

InChIKey

PPYPHCLFWPCGAU-UHFFFAOYSA-N

Compound name

methyl 2-(trifluoromethylsulfonyloxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 131
Patents: 221.98097 Da
Monoisotopic Mass: 0.8
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]+	222.98825	135.6
[M+Na]+	244.97019	144.4
[M-H]-	220.97369	132.5
[M+NH4]+	240.01479	154.0
[M+K]+	260.94413	144.1
[M+H-H2O]+	204.97823	128.7
[M+HCOO]-	266.97917	149.1
[M+CH3COO]-	280.99482	180.8
[M+Na-2H]-	242.95564	139.5
[M]+	221.98042	137.7
[M]-	221.98152	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe