CID 477191

Chembl432518

Structural Information

Molecular Formula
C14H17ClN2O2S
SMILES
CCC#CC1(C2=C(C=CC(=C2)Cl)NS(=O)(=O)N1)C(C)C
InChI
InChI=1S/C14H17ClN2O2S/c1-4-5-8-14(10(2)3)12-9-11(15)6-7-13(12)16-20(18,19)17-14/h6-7,9-10,16-17H,4H2,1-3H3
InChIKey
BXJFUCRMTALKRB-UHFFFAOYSA-N
Compound name
4-but-1-ynyl-6-chloro-4-propan-2-yl-1,3-dihydro-2lambda6,1,3-benzothiadiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

312.06992 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.07720 169.0
[M+Na]+ 335.05914 181.3
[M-H]- 311.06264 167.6
[M+NH4]+ 330.10374 184.8
[M+K]+ 351.03308 172.2
[M+H-H2O]+ 295.06718 159.0
[M+HCOO]- 357.06812 169.6
[M+CH3COO]- 371.08377 202.1
[M+Na-2H]- 333.04459 170.7
[M]+ 312.06937 164.9
[M]- 312.07047 164.9
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.