CID 506518

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

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
CCCCN1C(=O)C2=CC=CC=C2N(S1(=O)=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H20N2O3S/c1-2-3-13-19-18(21)16-11-7-8-12-17(16)20(24(19,22)23)14-15-9-5-4-6-10-15/h4-12H,2-3,13-14H2,1H3
InChIKey
TVMCYDAAFAZQKR-UHFFFAOYSA-N
Compound name
1-benzyl-3-butyl-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

344.11948 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12676 178.1
[M+Na]+ 367.10870 187.5
[M-H]- 343.11220 182.9
[M+NH4]+ 362.15330 192.4
[M+K]+ 383.08264 181.6
[M+H-H2O]+ 327.11674 169.2
[M+HCOO]- 389.11768 191.5
[M+CH3COO]- 403.13333 209.5
[M+Na-2H]- 365.09415 181.3
[M]+ 344.11893 181.8
[M]- 344.12003 181.8
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.