CID 480973

Chembl105508

Structural Information

Molecular Formula
C22H19ClN2O4S
SMILES
C1=CC=C(C=C1)COCN2C(=O)C3=CC=CC=C3N(S2(=O)=O)CC4=CC=CC=C4Cl
InChI
InChI=1S/C22H19ClN2O4S/c23-20-12-6-4-10-18(20)14-24-21-13-7-5-11-19(21)22(26)25(30(24,27)28)16-29-15-17-8-2-1-3-9-17/h1-13H,14-16H2
InChIKey
SKTKNMHSLQVKAL-UHFFFAOYSA-N
Compound name
1-[(2-chlorophenyl)methyl]-2,2-dioxo-3-(phenylmethoxymethyl)-2lambda6,1,3-benzothiadiazin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

442.0754 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.082676 200.1
[M+Na]+ 465.064618 210.1
[M-H]- 441.068124 207.8
[M+NH4]+ 460.109223 210.6
[M+K]+ 481.038558 202.7
[M+H-H2O]+ 425.072660 189.7
[M+HCOO]- 487.073601 209.0
[M+CH3COO]- 501.089251 209.1
[M+Na-2H]- 463.050066 202.8
[M]+ 442.07485142 206.2
[M]- 442.07594858 206.2
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.