CID 11332710

101068-13-7

Structural Information

Molecular Formula

C₅H₈F₂O₂S

SMILES

CCOC(=O)C(F)(F)SC

InChI

InChI=1S/C5H8F2O2S/c1-3-9-4(8)5(6,7)10-2/h3H2,1-2H3

InChIKey

CKCVAWVNZLPFHF-UHFFFAOYSA-N

Compound name

ethyl 2,2-difluoro-2-methylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 170.0213 Da
Monoisotopic Mass: 1.9
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]+	171.02858	130.3
[M+Na]+	193.01052	138.3
[M-H]-	169.01402	128.4
[M+NH4]+	188.05512	151.3
[M+K]+	208.98446	137.6
[M+H-H2O]+	153.01856	124.2
[M+HCOO]-	215.01950	145.0
[M+CH3COO]-	229.03515	177.0
[M+Na-2H]-	190.99597	132.8
[M]+	170.02075	131.9
[M]-	170.02185	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe