CID 484085

Chembl107876

Structural Information

Molecular Formula
C22H17F3N2O3S
SMILES
C1=CC=C(C=C1)CN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C22H17F3N2O3S/c23-22(24,25)18-12-10-17(11-13-18)14-26-20-9-5-4-8-19(20)21(28)27(31(26,29)30)15-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKey
CYZLBXSUXFXMPY-UHFFFAOYSA-N
Compound name
3-benzyl-2,2-dioxo-1-[[4-(trifluoromethyl)phenyl]methyl]-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

446.0912 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.09848 203.7
[M+Na]+ 469.08042 214.0
[M-H]- 445.08392 207.7
[M+NH4]+ 464.12502 213.1
[M+K]+ 485.05436 206.0
[M+H-H2O]+ 429.08846 190.5
[M+HCOO]- 491.08940 212.1
[M+CH3COO]- 505.10505 211.5
[M+Na-2H]- 467.06587 205.7
[M]+ 446.09065 202.8
[M]- 446.09175 202.8
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.