CID 484097

Chembl111069

Structural Information

Molecular Formula
C18H20N2O3S
SMILES
CC(C)CN1C2=CC=CC=C2C(=O)N(S1(=O)=O)CC3=CC=CC=C3
InChI
InChI=1S/C18H20N2O3S/c1-14(2)12-19-17-11-7-6-10-16(17)18(21)20(24(19,22)23)13-15-8-4-3-5-9-15/h3-11,14H,12-13H2,1-2H3
InChIKey
BGLTWJCZCGGTNC-UHFFFAOYSA-N
Compound name
3-benzyl-1-(2-methylpropyl)-2,2-dioxo-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

344.11948 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.12676 177.7
[M+Na]+ 367.10870 186.7
[M-H]- 343.11220 182.5
[M+NH4]+ 362.15330 191.8
[M+K]+ 383.08264 181.4
[M+H-H2O]+ 327.11674 169.0
[M+HCOO]- 389.11768 190.0
[M+CH3COO]- 403.13333 210.4
[M+Na-2H]- 365.09415 180.0
[M]+ 344.11893 180.9
[M]- 344.12003 180.9
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.