CID 471768

Chembl169563

Structural Information

Molecular Formula
C19H16N4O5S2
SMILES
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N3C(=O)C4=CC=CC=C4S3)OC
InChI
InChI=1S/C19H16N4O5S2/c1-27-17-11-16(20-19(21-17)28-2)22-30(25,26)13-9-7-12(8-10-13)23-18(24)14-5-3-4-6-15(14)29-23/h3-11H,1-2H3,(H,20,21,22)
InChIKey
GBLVVSNXMBWCAO-UHFFFAOYSA-N
Compound name
N-(2,6-dimethoxypyrimidin-4-yl)-4-(3-oxo-1,2-benzothiazol-2-yl)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.0562 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.06348 201.5
[M+Na]+ 467.04542 213.3
[M-H]- 443.04892 209.7
[M+NH4]+ 462.09002 210.0
[M+K]+ 483.01936 206.6
[M+H-H2O]+ 427.05346 193.2
[M+HCOO]- 489.05440 214.3
[M+CH3COO]- 503.07005 211.2
[M+Na-2H]- 465.03087 205.8
[M]+ 444.05565 210.7
[M]- 444.05675 210.7
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.