CID 70046265

2137593-09-8

Structural Information

Molecular Formula
C8H4F3NO3S
SMILES
C1=CC2=C(C=C1C(F)(F)F)S(=O)(=O)NC2=O
InChI
InChI=1S/C8H4F3NO3S/c9-8(10,11)4-1-2-5-6(3-4)16(14,15)12-7(5)13/h1-3H,(H,12,13)
InChIKey
TVOMGDRQXXWGBK-UHFFFAOYSA-N
Compound name
1,1-dioxo-6-(trifluoromethyl)-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

250.9864 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.99368 143.7
[M+Na]+ 273.97562 156.4
[M-H]- 249.97912 143.0
[M+NH4]+ 269.02022 164.7
[M+K]+ 289.94956 151.8
[M+H-H2O]+ 233.98366 137.5
[M+HCOO]- 295.98460 156.4
[M+CH3COO]- 310.00025 184.5
[M+Na-2H]- 271.96107 147.7
[M]+ 250.98585 142.6
[M]- 250.98695 142.6
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