CID 24728953

898748-23-7

Structural Information

Molecular Formula

C₈H₃BrF₃NS

SMILES

C1=CC2=C(C=C1C(F)(F)F)SC(=N2)Br

InChI

InChI=1S/C8H3BrF3NS/c9-7-13-5-2-1-4(8(10,11)12)3-6(5)14-7/h1-3H

InChIKey

RFNZUTHSKMWKOR-UHFFFAOYSA-N

Compound name

2-bromo-6-(trifluoromethyl)-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 280.91217 Da
Monoisotopic Mass: 4.3
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]+	281.91945	143.2
[M+Na]+	303.90139	159.9
[M-H]-	279.90489	147.2
[M+NH4]+	298.94599	166.0
[M+K]+	319.87533	147.3
[M+H-H2O]+	263.90943	142.4
[M+HCOO]-	325.91037	157.5
[M+CH3COO]-	339.92602	192.0
[M+Na-2H]-	301.88684	149.3
[M]+	280.91162	162.4
[M]-	280.91272	162.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe