CID 3569623

129815-48-1

Structural Information

Molecular Formula

C₁₀H₅F₅O₃S

SMILES

CC(=O)SCC(=O)OC1=C(C(=C(C(=C1F)F)F)F)F

InChI

InChI=1S/C10H5F5O3S/c1-3(16)19-2-4(17)18-10-8(14)6(12)5(11)7(13)9(10)15/h2H2,1H3

InChIKey

VAVNEUKAWUEHAG-UHFFFAOYSA-N

Compound name

(2,3,4,5,6-pentafluorophenyl) 2-acetylsulfanylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 281
Patents: 299.98795 Da
Monoisotopic Mass: 2.6
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]+	300.99523	151.5
[M+Na]+	322.97717	162.7
[M-H]-	298.98067	149.8
[M+NH4]+	318.02177	167.7
[M+K]+	338.95111	158.8
[M+H-H2O]+	282.98521	141.5
[M+HCOO]-	344.98615	163.9
[M+CH3COO]-	359.00180	202.6
[M+Na-2H]-	320.96262	147.8
[M]+	299.98740	151.5
[M]-	299.98850	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe