CID 471049

7-chloro-2-(3-methyl-2-butenyl)-2h-1,2,4-benzothiadiazin-3(4h)-one 1,1-dioxide

Structural Information

Molecular Formula
C12H13ClN2O3S
SMILES
CC(=CCN1C(=O)NC2=C(S1(=O)=O)C=C(C=C2)Cl)C
InChI
InChI=1S/C12H13ClN2O3S/c1-8(2)5-6-15-12(16)14-10-4-3-9(13)7-11(10)19(15,17)18/h3-5,7H,6H2,1-2H3,(H,14,16)
InChIKey
DWCPCRJHCZRXQG-UHFFFAOYSA-N
Compound name
7-chloro-2-(3-methylbut-2-enyl)-1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

300.03354 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.04082 158.9
[M+Na]+ 323.02276 169.6
[M-H]- 299.02626 159.8
[M+NH4]+ 318.06736 175.7
[M+K]+ 338.99670 163.4
[M+H-H2O]+ 283.03080 154.1
[M+HCOO]- 345.03174 166.0
[M+CH3COO]- 359.04739 196.4
[M+Na-2H]- 321.00821 161.2
[M]+ 300.03299 162.0
[M]- 300.03409 162.0
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.