CID 506520

3-butyl-2,2-dioxo-1-phenethyl-2$l^{6},1,3-benzothiadiazin-4-one

Structural Information

Molecular Formula
C19H22N2O3S
SMILES
CCCCN1C(=O)C2=CC=CC=C2N(S1(=O)=O)CCC3=CC=CC=C3
InChI
InChI=1S/C19H22N2O3S/c1-2-3-14-21-19(22)17-11-7-8-12-18(17)20(25(21,23)24)15-13-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3
InChIKey
JGAPLGYCPXJFHC-UHFFFAOYSA-N
Compound name
3-butyl-2,2-dioxo-1-(2-phenylethyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

358.1351 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14238 182.4
[M+Na]+ 381.12432 191.3
[M-H]- 357.12782 186.9
[M+NH4]+ 376.16892 196.0
[M+K]+ 397.09826 185.2
[M+H-H2O]+ 341.13236 173.2
[M+HCOO]- 403.13330 195.4
[M+CH3COO]- 417.14895 212.4
[M+Na-2H]- 379.10977 185.1
[M]+ 358.13455 186.4
[M]- 358.13565 186.4
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.