CID 510597

2-methyl-3-(2,3,4,5,6-pentafluorophenyl)-3h-1,2-benzothiazole 1,1-dioxide

Structural Information

Molecular Formula
C14H8F5NO2S
SMILES
CN1C(C2=CC=CC=C2S1(=O)=O)C3=C(C(=C(C(=C3F)F)F)F)F
InChI
InChI=1S/C14H8F5NO2S/c1-20-14(6-4-2-3-5-7(6)23(20,21)22)8-9(15)11(17)13(19)12(18)10(8)16/h2-5,14H,1H3
InChIKey
TVZIVEJEWGEDDD-UHFFFAOYSA-N
Compound name
2-methyl-3-(2,3,4,5,6-pentafluorophenyl)-3H-1,2-benzothiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.0196 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.02688 165.5
[M+Na]+ 372.00882 181.3
[M-H]- 348.01232 167.6
[M+NH4]+ 367.05342 184.0
[M+K]+ 387.98276 174.2
[M+H-H2O]+ 332.01686 155.7
[M+HCOO]- 394.01780 178.0
[M+CH3COO]- 408.03345 211.5
[M+Na-2H]- 369.99427 163.6
[M]+ 349.01905 165.6
[M]- 349.02015 165.6
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

No patent data available for this compound.