CID 487304

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

Structural Information

Molecular Formula
C16H9N3O5S
SMILES
C1=CC=C2C(=C1)N=C(O2)S(=O)(=O)C3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=N4
InChI
InChI=1S/C16H9N3O5S/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
IGPMMLXGTZIELD-UHFFFAOYSA-N
Compound name
2-(5-nitroquinolin-8-yl)sulfonyl-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.0263 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03358 175.9
[M+Na]+ 378.01552 185.9
[M-H]- 354.01902 184.1
[M+NH4]+ 373.06012 187.7
[M+K]+ 393.98946 178.2
[M+H-H2O]+ 338.02356 172.4
[M+HCOO]- 400.02450 193.0
[M+CH3COO]- 414.04015 202.6
[M+Na-2H]- 376.00097 186.9
[M]+ 355.02575 180.5
[M]- 355.02685 180.5
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.