CID 28293789

1082267-60-4

Structural Information

Molecular Formula

C₆H₄F₃NO₂S

SMILES

C1=C(N=C(S1)C(F)(F)F)CC(=O)O

InChI

InChI=1S/C6H4F3NO2S/c7-6(8,9)5-10-3(2-13-5)1-4(11)12/h2H,1H2,(H,11,12)

InChIKey

PVNODMDGRUQZKO-UHFFFAOYSA-N

Compound name

2-[2-(trifluoromethyl)-1,3-thiazol-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 210.99149 Da
Monoisotopic Mass: 1.4
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]+	211.998766	136.6
[M+Na]+	233.980708	146.3
[M-H]-	209.984214	134.4
[M+NH4]+	229.025313	155.7
[M+K]+	249.954648	143.6
[M+H-H2O]+	193.988750	128.9
[M+HCOO]-	255.989691	149.7
[M+CH3COO]-	270.005341	179.2
[M+Na-2H]-	231.966156	137.4
[M]+	210.99094142	134.9
[M]-	210.99203858	134.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.