CID 135430344

Chembl440017

Structural Information

Molecular Formula
C23H18N4O4S
SMILES
C1=CC=C(C=C1)CCN2C3=C(C=CC=N3)C(=C(C2=O)C4=NS(=O)(=O)C5=CC=CC=C5N4)O
InChI
InChI=1S/C23H18N4O4S/c28-20-16-9-6-13-24-22(16)27(14-12-15-7-2-1-3-8-15)23(29)19(20)21-25-17-10-4-5-11-18(17)32(30,31)26-21/h1-11,13,28H,12,14H2,(H,25,26)
InChIKey
BXDPBZSKTIKSQJ-UHFFFAOYSA-N
Compound name
3-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(2-phenylethyl)-1,8-naphthyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

446.1049 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11218 205.2
[M+Na]+ 469.09412 216.2
[M-H]- 445.09762 209.2
[M+NH4]+ 464.13872 211.3
[M+K]+ 485.06806 207.0
[M+H-H2O]+ 429.10216 193.3
[M+HCOO]- 491.10310 213.5
[M+CH3COO]- 505.11875 212.3
[M+Na-2H]- 467.07957 210.6
[M]+ 446.10435 207.3
[M]- 446.10545 207.3
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.