CID 477188

Chembl57926

Structural Information

Molecular Formula
C14H15ClN2O2S
SMILES
CCC#CC1(C2=C(C=CC(=C2)Cl)NS(=O)(=O)N1)C3CC3
InChI
InChI=1S/C14H15ClN2O2S/c1-2-3-8-14(10-4-5-10)12-9-11(15)6-7-13(12)16-20(18,19)17-14/h6-7,9-10,16-17H,2,4-5H2,1H3
InChIKey
XTBSYXPVDQUHLQ-UHFFFAOYSA-N
Compound name
4-but-1-ynyl-6-chloro-4-cyclopropyl-1,3-dihydro-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

310.0543 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.06158 166.4
[M+Na]+ 333.04352 184.1
[M-H]- 309.04702 169.7
[M+NH4]+ 328.08812 179.4
[M+K]+ 349.01746 172.2
[M+H-H2O]+ 293.05156 158.7
[M+HCOO]- 355.05250 170.0
[M+CH3COO]- 369.06815 176.4
[M+Na-2H]- 331.02897 170.7
[M]+ 310.05375 165.8
[M]- 310.05485 165.8
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.