CID 477193

Chembl58023

Structural Information

Molecular Formula
C17H14ClN3O2S
SMILES
C1CC1C2(C3=C(C=CC(=C3)Cl)NS(=O)(=O)N2)C#CC4=CC=CC=N4
InChI
InChI=1S/C17H14ClN3O2S/c18-13-6-7-16-15(11-13)17(12-4-5-12,21-24(22,23)20-16)9-8-14-3-1-2-10-19-14/h1-3,6-7,10-12,20-21H,4-5H2
InChIKey
IGFQVNWNAFCKCH-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-(2-pyridin-2-ylethynyl)-1,3-dihydro-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.04953 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.05681 181.5
[M+Na]+ 382.03875 199.3
[M-H]- 358.04225 185.1
[M+NH4]+ 377.08335 190.8
[M+K]+ 398.01269 186.1
[M+H-H2O]+ 342.04679 171.2
[M+HCOO]- 404.04773 184.3
[M+CH3COO]- 418.06338 190.0
[M+Na-2H]- 380.02420 185.8
[M]+ 359.04898 179.6
[M]- 359.05008 179.6
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.