CID 506514

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

Structural Information

Molecular Formula
C20H24N2O3S
SMILES
CCCCN1C(=O)C2=CC=CC=C2N(S1(=O)=O)CCCC3=CC=CC=C3
InChI
InChI=1S/C20H24N2O3S/c1-2-3-15-22-20(23)18-13-7-8-14-19(18)21(26(22,24)25)16-9-12-17-10-5-4-6-11-17/h4-8,10-11,13-14H,2-3,9,12,15-16H2,1H3
InChIKey
WUHWHGKRADDQOC-UHFFFAOYSA-N
Compound name
3-butyl-2,2-dioxo-1-(3-phenylpropyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.15076 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.15804 186.6
[M+Na]+ 395.13998 195.0
[M-H]- 371.14348 190.9
[M+NH4]+ 390.18458 199.6
[M+K]+ 411.11392 188.7
[M+H-H2O]+ 355.14802 177.2
[M+HCOO]- 417.14896 199.3
[M+CH3COO]- 431.16461 215.3
[M+Na-2H]- 393.12543 188.8
[M]+ 372.15021 190.9
[M]- 372.15131 190.9
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.