CID 506512

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

Structural Information

Molecular Formula
C18H17ClN2O4S
SMILES
CCCCN1C(=O)C2=CC=CC=C2N(S1(=O)=O)C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C18H17ClN2O4S/c1-2-3-12-20-18(23)15-6-4-5-7-16(15)21(26(20,24)25)17(22)13-8-10-14(19)11-9-13/h4-11H,2-3,12H2,1H3
InChIKey
XZGJHTPGXAZBMU-UHFFFAOYSA-N
Compound name
3-butyl-1-(4-chlorobenzoyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

392.05975 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.06703 184.0
[M+Na]+ 415.04897 194.5
[M-H]- 391.05247 189.2
[M+NH4]+ 410.09357 197.2
[M+K]+ 431.02291 188.2
[M+H-H2O]+ 375.05701 176.3
[M+HCOO]- 437.05795 192.2
[M+CH3COO]- 451.07360 216.0
[M+Na-2H]- 413.03442 185.7
[M]+ 392.05920 190.4
[M]- 392.06030 190.4
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.