CID 487276

5-nitro-8-(1,3-thiazol-2-ylthio)quinoline

Structural Information

Molecular Formula
C12H7N3O2S2
SMILES
C1=CC2=C(C=CC(=C2N=C1)SC3=NC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C12H7N3O2S2/c16-15(17)9-3-4-10(19-12-14-6-7-18-12)11-8(9)2-1-5-13-11/h1-7H
InChIKey
UDHDKOOXVDNPFQ-UHFFFAOYSA-N
Compound name
2-(5-nitroquinolin-8-yl)sulfanyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.99796 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.00524 156.4
[M+Na]+ 311.98718 166.8
[M-H]- 287.99068 162.5
[M+NH4]+ 307.03178 172.2
[M+K]+ 327.96112 156.8
[M+H-H2O]+ 271.99522 153.7
[M+HCOO]- 333.99616 171.6
[M+CH3COO]- 348.01181 191.0
[M+Na-2H]- 309.97263 162.7
[M]+ 288.99741 158.6
[M]- 288.99851 158.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.