CID 477192

Chembl59570

Structural Information

Molecular Formula
C18H15ClN2O2S
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NS(=O)(=O)N2)C#CC4=CC=CC=C4
InChI
InChI=1S/C18H15ClN2O2S/c19-15-8-9-17-16(12-15)18(14-6-7-14,21-24(22,23)20-17)11-10-13-4-2-1-3-5-13/h1-5,8-9,12,14,20-21H,6-7H2
InChIKey
BJKPJPSQBXHTOU-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-(2-phenylethynyl)-1,3-dihydro-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.0543 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06158 180.8
[M+Na]+ 381.04352 198.7
[M-H]- 357.04702 185.9
[M+NH4]+ 376.08812 191.6
[M+K]+ 397.01746 185.2
[M+H-H2O]+ 341.05156 171.4
[M+HCOO]- 403.05250 184.7
[M+CH3COO]- 417.06815 189.9
[M+Na-2H]- 379.02897 185.0
[M]+ 358.05375 179.1
[M]- 358.05485 179.1
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.