CID 154699596

Ns00117352

Structural Information

Molecular Formula

C₉H₁₂F₅NO₅S

SMILES

CC(=O)NC(CS(=O)C(C(C(F)F)OCF)(F)F)C(=O)O

InChI

InChI=1S/C9H12F5NO5S/c1-4(16)15-5(8(17)18)2-21(19)9(13,14)6(7(11)12)20-3-10/h5-7H,2-3H2,1H3,(H,15,16)(H,17,18)

InChIKey

FNTSAOIDRZFDOF-UHFFFAOYSA-N

Compound name

2-acetamido-3-[1,1,3,3-tetrafluoro-2-(fluoromethoxy)propyl]sulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 341.03564 Da
Monoisotopic Mass: 0.2
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]+	342.042916	163.6
[M+Na]+	364.024858	167.2
[M-H]-	340.028364	155.1
[M+NH4]+	359.069463	175.2
[M+K]+	379.998798	166.2
[M+H-H2O]+	324.032900	153.5
[M+HCOO]-	386.033841	169.3
[M+CH3COO]-	400.049491	208.4
[M+Na-2H]-	362.010306	158.1
[M]+	341.03509142	159.9
[M]-	341.03618858	159.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.