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]+ 443.08268 200.1
[M+Na]+ 465.06462 210.1
[M-H]- 441.06812 207.8
[M+NH4]+ 460.10922 210.6
[M+K]+ 481.03856 202.7
[M+H-H2O]+ 425.07266 189.7
[M+HCOO]- 487.07360 209.0
[M+CH3COO]- 501.08925 209.1
[M+Na-2H]- 463.05007 202.8
[M]+ 442.07485 206.2
[M]- 442.07595 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.