CID 477189

Chembl58596

Structural Information

Molecular Formula
C15H19ClN2O2S
SMILES
CC(C)C#CC1(C2=C(C=CC(=C2)Cl)NS(=O)(=O)N1)C(C)C
InChI
InChI=1S/C15H19ClN2O2S/c1-10(2)7-8-15(11(3)4)13-9-12(16)5-6-14(13)17-21(19,20)18-15/h5-6,9-11,17-18H,1-4H3
InChIKey
UINCOYXYKVUHAV-UHFFFAOYSA-N
Compound name
6-chloro-4-(3-methylbut-1-ynyl)-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

326.08557 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.09285 172.7
[M+Na]+ 349.07479 184.3
[M-H]- 325.07829 171.2
[M+NH4]+ 344.11939 187.9
[M+K]+ 365.04873 175.5
[M+H-H2O]+ 309.08283 162.8
[M+HCOO]- 371.08377 172.1
[M+CH3COO]- 385.09942 205.6
[M+Na-2H]- 347.06024 173.1
[M]+ 326.08502 168.4
[M]- 326.08612 168.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.