CID 477187

Chloro-cyclopropylethynyl-trifluoromethyl-3,4-dihydro-1h-2,1,3-benzothiadiazine 2,2-dioxide

Structural Information

Molecular Formula
C13H10ClF3N2O2S
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NS(=O)(=O)N2)C(F)(F)F
InChI
InChI=1S/C13H10ClF3N2O2S/c14-9-3-4-11-10(7-9)12(13(15,16)17,6-5-8-1-2-8)19-22(20,21)18-11/h3-4,7-8,18-19H,1-2H2
InChIKey
CBJPIBXVQYDKJU-UHFFFAOYSA-N
Compound name
6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1,3-dihydro-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.01038 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.01766 165.3
[M+Na]+ 372.99960 183.0
[M-H]- 349.00310 165.0
[M+NH4]+ 368.04420 176.6
[M+K]+ 388.97354 171.1
[M+H-H2O]+ 333.00764 155.6
[M+HCOO]- 395.00858 165.2
[M+CH3COO]- 409.02423 174.2
[M+Na-2H]- 370.98505 169.7
[M]+ 350.00983 161.1
[M]- 350.01093 161.1
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.