CID 506515

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

Structural Information

Molecular Formula
C18H18N2O4S
SMILES
CCCCN1C(=O)C2=CC=CC=C2N(S1(=O)=O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C18H18N2O4S/c1-2-3-13-19-18(22)15-11-7-8-12-16(15)20(25(19,23)24)17(21)14-9-5-4-6-10-14/h4-12H,2-3,13H2,1H3
InChIKey
JRZXQPRXPCYENA-UHFFFAOYSA-N
Compound name
1-benzoyl-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

358.09872 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.10600 180.3
[M+Na]+ 381.08794 189.3
[M-H]- 357.09144 185.1
[M+NH4]+ 376.13254 193.6
[M+K]+ 397.06188 184.1
[M+H-H2O]+ 341.09598 171.5
[M+HCOO]- 403.09692 192.9
[M+CH3COO]- 417.11257 211.2
[M+Na-2H]- 379.07339 182.8
[M]+ 358.09817 184.1
[M]- 358.09927 184.1
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.