CID 484074

Chembl320706

Structural Information

Molecular Formula
C23H16F6N2O3S
SMILES
C1=CC=C2C(=C1)C(=O)N(S(=O)(=O)N2CC3=CC=C(C=C3)C(F)(F)F)CC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C23H16F6N2O3S/c24-22(25,26)17-9-5-15(6-10-17)13-30-20-4-2-1-3-19(20)21(32)31(35(30,33)34)14-16-7-11-18(12-8-16)23(27,28)29/h1-12H,13-14H2
InChIKey
FJJPFRTXFXDFDY-UHFFFAOYSA-N
Compound name
2,2-dioxo-1,3-bis[[4-(trifluoromethyl)phenyl]methyl]-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

514.07855 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.08583 218.5
[M+Na]+ 537.06777 229.4
[M-H]- 513.07127 218.7
[M+NH4]+ 532.11237 225.2
[M+K]+ 553.04171 220.7
[M+H-H2O]+ 497.07581 202.9
[M+HCOO]- 559.07675 221.6
[M+CH3COO]- 573.09240 238.1
[M+Na-2H]- 535.05322 218.8
[M]+ 514.07800 214.4
[M]- 514.07910 214.4
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.