CID 3536

Gw8510

Structural Information

Molecular Formula
C21H15N5O3S2
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N=CC3=C(NC4=C3C5=C(C=C4)N=CS5)O
InChI
InChI=1S/C21H15N5O3S2/c27-21-15(19-16(25-21)8-9-17-20(19)30-12-24-17)11-23-13-4-6-14(7-5-13)31(28,29)26-18-3-1-2-10-22-18/h1-12,25,27H,(H,22,26)
InChIKey
CDNIYBIKHDLGMT-UHFFFAOYSA-N
Compound name
4-[(7-hydroxy-6H-pyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylideneamino]-N-pyridin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

28
References

167
Patents

449.06165 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.06893 199.8
[M+Na]+ 472.05087 212.3
[M-H]- 448.05437 208.4
[M+NH4]+ 467.09547 210.5
[M+K]+ 488.02481 203.9
[M+H-H2O]+ 432.05891 193.7
[M+HCOO]- 494.05985 213.8
[M+CH3COO]- 508.07550 209.6
[M+Na-2H]- 470.03632 206.0
[M]+ 449.06110 206.4
[M]- 449.06220 206.4
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

patents stripe