CID 477186

Chembl58552

Structural Information

Molecular Formula
C15H15ClN2O2S
SMILES
C1CC1C#CC2(C3=C(C=CC(=C3)Cl)NS(=O)(=O)N2)C4CC4
InChI
InChI=1S/C15H15ClN2O2S/c16-12-5-6-14-13(9-12)15(11-3-4-11,8-7-10-1-2-10)18-21(19,20)17-14/h5-6,9-11,17-18H,1-4H2
InChIKey
HPHZZAFKMHGJKQ-UHFFFAOYSA-N
Compound name
6-chloro-4-cyclopropyl-4-(2-cyclopropylethynyl)-1,3-dihydro-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.0543 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.06158 171.4
[M+Na]+ 345.04352 189.6
[M-H]- 321.04702 177.7
[M+NH4]+ 340.08812 179.4
[M+K]+ 361.01746 178.3
[M+H-H2O]+ 305.05156 166.9
[M+HCOO]- 367.05250 175.4
[M+CH3COO]- 381.06815 180.4
[M+Na-2H]- 343.02897 174.9
[M]+ 322.05375 173.1
[M]- 322.05485 173.1
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.