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

11
Patents

216.98315 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.99043 133.6
[M+Na]+ 239.97237 147.6
[M-H]- 215.97587 135.8
[M+NH4]+ 235.01697 155.6
[M+K]+ 255.94631 142.3
[M+H-H2O]+ 199.98041 127.3
[M+HCOO]- 261.98135 146.6
[M+CH3COO]- 275.99700 147.9
[M+Na-2H]- 237.95782 135.3
[M]+ 216.98260 137.4
[M]- 216.98370 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe