CID 177546078

Tfa-taurine conjugate

Structural Information

Molecular Formula

C₄H₆F₃NO₅S

SMILES

C(CS(=O)(=O)O)N(C(=O)C(F)(F)F)O

InChI

InChI=1S/C4H6F3NO5S/c5-4(6,7)3(9)8(10)1-2-14(11,12)13/h10H,1-2H2,(H,11,12,13)

InChIKey

DQTYLJANFFFEIA-UHFFFAOYSA-N

Compound name

2-[hydroxy-(2,2,2-trifluoroacetyl)amino]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 236.99188 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]+	237.99916	139.1
[M+Na]+	259.98110	146.1
[M-H]-	235.98460	134.2
[M+NH4]+	255.02570	155.6
[M+K]+	275.95504	145.3
[M+H-H2O]+	219.98914	131.9
[M+HCOO]-	281.99008	150.9
[M+CH3COO]-	296.00573	184.2
[M+Na-2H]-	257.96655	142.0
[M]+	236.99133	137.7
[M]-	236.99243	137.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.