CID 85710598

Dtxsid601348667

Structural Information

Molecular Formula

C₇H₉F₆NO₃S

SMILES

C(C(C(=O)O)N)SC(C(C(F)(F)F)OCF)(F)F

InChI

InChI=1S/C7H9F6NO3S/c8-2-17-5(6(9,10)11)7(12,13)18-1-3(14)4(15)16/h3,5H,1-2,14H2,(H,15,16)

InChIKey

DLERFRKAVRRKQE-UHFFFAOYSA-N

Compound name

2-amino-3-[1,1,3,3,3-pentafluoro-2-(fluoromethoxy)propyl]sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 301.02072 Da
Monoisotopic Mass: -0.5
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]+	302.027996	154.1
[M+Na]+	324.009938	159.4
[M-H]-	300.013444	144.2
[M+NH4]+	319.054543	167.5
[M+K]+	339.983878	157.1
[M+H-H2O]+	284.017980	143.8
[M+HCOO]-	346.018921	159.4
[M+CH3COO]-	360.034571	200.1
[M+Na-2H]-	321.995386	151.5
[M]+	301.02017142	146.9
[M]-	301.02126858	146.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.