CID 487275

5-nitro-8-(2-pyridylthio)quinoline

Structural Information

Molecular Formula
C14H9N3O2S
SMILES
C1=CC=NC(=C1)SC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C14H9N3O2S/c18-17(19)11-6-7-12(14-10(11)4-3-9-16-14)20-13-5-1-2-8-15-13/h1-9H
InChIKey
GFMFYWJMZSSEFC-UHFFFAOYSA-N
Compound name
5-nitro-8-pyridin-2-ylsulfanylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

283.04153 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.04881 158.0
[M+Na]+ 306.03075 166.0
[M-H]- 282.03425 163.2
[M+NH4]+ 301.07535 171.4
[M+K]+ 322.00469 156.4
[M+H-H2O]+ 266.03879 153.4
[M+HCOO]- 328.03973 175.4
[M+CH3COO]- 342.05538 192.8
[M+Na-2H]- 304.01620 166.8
[M]+ 283.04098 157.9
[M]- 283.04208 157.9
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.