CID 461522

Chembl154227

Structural Information

Molecular Formula
C13H7F4NOS2
SMILES
C1=CC=C(C=C1)CN2SC3=C(C(=C(C(=C3S2=O)F)F)F)F
InChI
InChI=1S/C13H7F4NOS2/c14-8-9(15)11(17)13-12(10(8)16)20-18(21(13)19)6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
JQJAJBBWXSJKOT-UHFFFAOYSA-N
Compound name
2-benzyl-4,5,6,7-tetrafluoro-1lambda4,3,2-benzodithiazole 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.9905 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.99778 161.4
[M+Na]+ 355.97972 175.1
[M-H]- 331.98322 163.7
[M+NH4]+ 351.02432 178.6
[M+K]+ 371.95366 167.3
[M+H-H2O]+ 315.98776 152.4
[M+HCOO]- 377.98870 169.8
[M+CH3COO]- 392.00435 173.0
[M+Na-2H]- 353.96517 158.7
[M]+ 332.98995 161.8
[M]- 332.99105 161.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.