CID 484102

Chembl322043

Structural Information

Molecular Formula
C23H22N2O3S
SMILES
C1=CC=C(C=C1)CCCN2C3=CC=CC=C3C(=O)N(S2(=O)=O)CC4=CC=CC=C4
InChI
InChI=1S/C23H22N2O3S/c26-23-21-15-7-8-16-22(21)24(17-9-14-19-10-3-1-4-11-19)29(27,28)25(23)18-20-12-5-2-6-13-20/h1-8,10-13,15-16H,9,14,17-18H2
InChIKey
HOFRPGULQNRBTJ-UHFFFAOYSA-N
Compound name
3-benzyl-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

406.1351 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14238 196.7
[M+Na]+ 429.12432 205.1
[M-H]- 405.12782 204.0
[M+NH4]+ 424.16892 207.5
[M+K]+ 445.09826 197.7
[M+H-H2O]+ 389.13236 185.4
[M+HCOO]- 451.13330 209.6
[M+CH3COO]- 465.14895 205.5
[M+Na-2H]- 427.10977 199.6
[M]+ 406.13455 199.0
[M]- 406.13565 199.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.