CID 1712

4-[(7-oxo-7h-thiazolo[5,4-e]indol-8-ylmethyl)-amino]-n-pyridin-2-yl-benzenesulfonamide

Structural Information

Molecular Formula
C21H15N5O3S2
SMILES
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NCC3=C4C(=NC3=O)C=CC5=C4SC=N5
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/h1-10,12,23H,11H2,(H,22,26)
InChIKey
MBXKBJLIESPLIK-UHFFFAOYSA-N
Compound name
4-[(7-oxopyrrolo[2,3-g][1,3]benzothiazol-8-yl)methylamino]-N-pyridin-2-ylbenzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

449.06165 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.06893 201.3
[M+Na]+ 472.05087 214.2
[M-H]- 448.05437 211.2
[M+NH4]+ 467.09547 212.6
[M+K]+ 488.02481 206.5
[M+H-H2O]+ 432.05891 194.7
[M+HCOO]- 494.05985 216.7
[M+CH3COO]- 508.07550 211.7
[M+Na-2H]- 470.03632 207.5
[M]+ 449.06110 209.6
[M]- 449.06220 209.6
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