CID 22337512

1955541-33-9

Structural Information

Molecular Formula

C₅HBrF₃NO₂S

SMILES

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

InChI

InChI=1S/C5HBrF3NO2S/c6-4-10-2(5(7,8)9)1(13-4)3(11)12/h(H,11,12)

InChIKey

KDDAZSADIUMSBH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 274.88635 Da
Monoisotopic Mass: 2.8
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]+	275.89363	140.1
[M+Na]+	297.87557	154.6
[M-H]-	273.87907	141.5
[M+NH4]+	292.92017	160.8
[M+K]+	313.84951	142.7
[M+H-H2O]+	257.88361	138.8
[M+HCOO]-	319.88455	151.9
[M+CH3COO]-	333.90020	187.6
[M+Na-2H]-	295.86102	142.6
[M]+	274.88580	157.1
[M]-	274.88690	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe