CID 487305

8-(benzothiazol-2-ylsulfonyl)-5-nitroquinoline

Structural Information

Molecular Formula
C16H9N3O4S2
SMILES
C1=CC=C2C(=C1)N=C(S2)S(=O)(=O)C3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=N4
InChI
InChI=1S/C16H9N3O4S2/c20-19(21)12-7-8-14(15-10(12)4-3-9-17-15)25(22,23)16-18-11-5-1-2-6-13(11)24-16/h1-9H
InChIKey
KQCQJUMNNFAGHJ-UHFFFAOYSA-N
Compound name
2-(5-nitroquinolin-8-yl)sulfonyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.00345 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.01073 180.1
[M+Na]+ 393.99267 190.1
[M-H]- 369.99617 186.9
[M+NH4]+ 389.03727 192.9
[M+K]+ 409.96661 179.8
[M+H-H2O]+ 354.00071 177.3
[M+HCOO]- 416.00165 192.7
[M+CH3COO]- 430.01730 204.5
[M+Na-2H]- 391.97812 189.4
[M]+ 371.00290 183.5
[M]- 371.00400 183.5
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

No patent data available for this compound.