CID 487269

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

Structural Information

Molecular Formula
C15H9N3O4S
SMILES
C1=CC=C(C(=C1)[N+](=O)[O-])SC2=C3C(=C(C=C2)[N+](=O)[O-])C=CC=N3
InChI
InChI=1S/C15H9N3O4S/c19-17(20)11-7-8-14(15-10(11)4-3-9-16-15)23-13-6-2-1-5-12(13)18(21)22/h1-9H
InChIKey
ZSPDNSNWCNYBBA-UHFFFAOYSA-N
Compound name
5-nitro-8-(2-nitrophenyl)sulfanylquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.03137 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.03865 170.0
[M+Na]+ 350.02059 175.2
[M-H]- 326.02409 176.0
[M+NH4]+ 345.06519 181.1
[M+K]+ 365.99453 162.1
[M+H-H2O]+ 310.02863 169.4
[M+HCOO]- 372.02957 188.1
[M+CH3COO]- 386.04522 196.7
[M+Na-2H]- 348.00604 178.8
[M]+ 327.03082 167.8
[M]- 327.03192 167.8
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.