CID 276409

5-(difluoromethylsulfonyl)-2-(methylthio)benzothiazole

Structural Information

Molecular Formula
C9H7F2NO2S3
SMILES
CSC1=NC2=C(S1)C=CC(=C2)S(=O)(=O)C(F)F
InChI
InChI=1S/C9H7F2NO2S3/c1-15-9-12-6-4-5(2-3-7(6)16-9)17(13,14)8(10)11/h2-4,8H,1H3
InChIKey
NCLPBQXAIOVFPV-UHFFFAOYSA-N
Compound name
5-(difluoromethylsulfonyl)-2-methylsulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

294.9607 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.96798 155.9
[M+Na]+ 317.94992 168.0
[M-H]- 293.95342 156.7
[M+NH4]+ 312.99452 173.7
[M+K]+ 333.92386 161.5
[M+H-H2O]+ 277.95796 149.7
[M+HCOO]- 339.95890 160.9
[M+CH3COO]- 353.97455 196.3
[M+Na-2H]- 315.93537 157.1
[M]+ 294.96015 159.3
[M]- 294.96125 159.3
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