CID 44820104

5,6-difluoro-2-(methylsulfanyl)-1,3-benzothiazole

Structural Information

Molecular Formula

C₈H₅F₂NS₂

SMILES

CSC1=NC2=CC(=C(C=C2S1)F)F

InChI

InChI=1S/C8H5F2NS2/c1-12-8-11-6-2-4(9)5(10)3-7(6)13-8/h2-3H,1H3

InChIKey

RZYQYRYPIDQSSP-UHFFFAOYSA-N

Compound name

5,6-difluoro-2-methylsulfanyl-1,3-benzothiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 216.98315 Da
Monoisotopic Mass: 3.3
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]+	217.99043	140.2
[M+Na]+	239.97237	152.4
[M+NH4]+	235.01697	149.3
[M+K]+	255.94631	143.4
[M-H]-	215.97587	140.6
[M+Na-2H]-	237.95782	144.7
[M]+	216.98260	143.0
[M]-	216.98370	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe