CID 487277

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

Structural Information

Molecular Formula
C12H9N3O2S2
SMILES
C1=CC2=C(C=CC(=C2N=C1)SC3NC=CS3)[N+](=O)[O-]
InChI
InChI=1S/C12H9N3O2S2/c16-15(17)9-3-4-10(19-12-14-6-7-18-12)11-8(9)2-1-5-13-11/h1-7,12,14H
InChIKey
UTQZBQYYHMGOTH-UHFFFAOYSA-N
Compound name
2-(5-nitroquinolin-8-yl)sulfanyl-2,3-dihydro-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

291.0136 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.02088 156.1
[M+Na]+ 314.00282 163.9
[M-H]- 290.00632 159.9
[M+NH4]+ 309.04742 170.9
[M+K]+ 329.97676 153.6
[M+H-H2O]+ 274.01086 153.8
[M+HCOO]- 336.01180 167.1
[M+CH3COO]- 350.02745 188.9
[M+Na-2H]- 311.98827 160.7
[M]+ 291.01305 154.0
[M]- 291.01415 154.0
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.