CID 82372954

1487375-88-1

Structural Information

Molecular Formula

C₅H₂F₃NO₂S

SMILES

C1=C(SN=C1C(F)(F)F)C(=O)O

InChI

InChI=1S/C5H2F3NO2S/c6-5(7,8)3-1-2(4(10)11)12-9-3/h1H,(H,10,11)

InChIKey

DTSDLWAOZTXSRD-UHFFFAOYSA-N

Compound name

3-(trifluoromethyl)-1,2-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 196.97583 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]+	197.98311	132.0
[M+Na]+	219.96505	142.2
[M-H]-	195.96855	130.0
[M+NH4]+	215.00965	151.7
[M+K]+	235.93899	139.7
[M+H-H2O]+	179.97309	124.5
[M+HCOO]-	241.97403	145.5
[M+CH3COO]-	255.98968	176.2
[M+Na-2H]-	217.95050	133.4
[M]+	196.97528	130.0
[M]-	196.97638	130.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe