CID 14458626

123895-42-1

Structural Information

Molecular Formula

C₉H₅BrF₃NS

SMILES

C1=CC2=C(C=C1C(F)(F)F)N=C(S2)CBr

InChI

InChI=1S/C9H5BrF3NS/c10-4-8-14-6-3-5(9(11,12)13)1-2-7(6)15-8/h1-3H,4H2

InChIKey

KUAVZYOLZWNIMY-UHFFFAOYSA-N

Compound name

2-(bromomethyl)-5-(trifluoromethyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 294.92783 Da
Monoisotopic Mass: 3.9
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]+	295.93511	147.8
[M+Na]+	317.91705	164.1
[M-H]-	293.92055	151.6
[M+NH4]+	312.96165	170.1
[M+K]+	333.89099	151.3
[M+H-H2O]+	277.92509	146.8
[M+HCOO]-	339.92603	161.9
[M+CH3COO]-	353.94168	194.8
[M+Na-2H]-	315.90250	153.4
[M]+	294.92728	167.4
[M]-	294.92838	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe