CID 13282743

72850-61-4

Structural Information

Molecular Formula

C₅HClF₃NO₂S

SMILES

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

InChI

InChI=1S/C5HClF3NO2S/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h(H,11,12)

InChIKey

OGZUWSFEZCBGPH-UHFFFAOYSA-N

Compound name

2-chloro-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 466
Patents: 230.93686 Da
Monoisotopic Mass: 2.7
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]+	231.94414	135.8
[M+Na]+	253.92608	147.4
[M-H]-	229.92958	134.2
[M+NH4]+	248.97068	155.3
[M+K]+	269.90002	143.1
[M+H-H2O]+	213.93412	129.4
[M+HCOO]-	275.93506	144.8
[M+CH3COO]-	289.95071	181.2
[M+Na-2H]-	251.91153	136.3
[M]+	230.93631	136.0
[M]-	230.93741	136.0

Literature stripe

literature stripe

Patent stripe

patents stripe