CID 17977185

1153291-65-6

Structural Information

Molecular Formula

C₄H₂F₃NOS

SMILES

C1=C(NC(=O)S1)C(F)(F)F

InChI

InChI=1S/C4H2F3NOS/c5-4(6,7)2-1-10-3(9)8-2/h1H,(H,8,9)

InChIKey

NUTIRAIHGFECTL-UHFFFAOYSA-N

Compound name

4-(trifluoromethyl)-3H-1,3-thiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 168.98093 Da
Monoisotopic Mass: 1.2
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]+	169.98821	124.5
[M+Na]+	191.97015	135.6
[M-H]-	167.97365	122.6
[M+NH4]+	187.01475	145.6
[M+K]+	207.94409	132.4
[M+H-H2O]+	151.97819	117.3
[M+HCOO]-	213.97913	139.1
[M+CH3COO]-	227.99478	170.4
[M+Na-2H]-	189.95560	127.2
[M]+	168.98038	121.3
[M]-	168.98148	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe