CID 2777774

387350-44-9

Structural Information

Molecular Formula

C₈H₆F₃NO₂S

SMILES

C1=CN=CC(=C1C(F)(F)F)SCC(=O)O

InChI

InChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-12-3-6(5)15-4-7(13)14/h1-3H,4H2,(H,13,14)

InChIKey

XPBACFWQIBVREX-UHFFFAOYSA-N

Compound name

2-[4-(trifluoromethyl)pyridin-3-yl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 237.00714 Da
Monoisotopic Mass: 1.8
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]+	238.01442	150.6
[M+Na]+	259.99636	158.5
[M+NH4]+	255.04096	155.3
[M+K]+	275.97030	152.8
[M-H]-	235.99986	146.1
[M+Na-2H]-	257.98181	153.1
[M]+	237.00659	150.5
[M]-	237.00769	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe