CID 487279

8-benzothiazol-2-ylthio-5-nitroquinoline

Structural Information

Molecular Formula
C16H9N3O2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SC3=C4C(=C(C=C3)[N+](=O)[O-])C=CC=N4
InChI
InChI=1S/C16H9N3O2S2/c20-19(21)12-7-8-14(15-10(12)4-3-9-17-15)23-16-18-11-5-1-2-6-13(11)22-16/h1-9H
InChIKey
HXGIBLMSVYCAOT-UHFFFAOYSA-N
Compound name
2-(5-nitroquinolin-8-yl)sulfanyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.0136 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.02088 169.2
[M+Na]+ 362.00282 179.6
[M-H]- 338.00632 175.8
[M+NH4]+ 357.04742 183.8
[M+K]+ 377.97676 168.5
[M+H-H2O]+ 322.01086 166.2
[M+HCOO]- 384.01180 182.8
[M+CH3COO]- 398.02745 201.7
[M+Na-2H]- 359.98827 176.5
[M]+ 339.01305 172.1
[M]- 339.01415 172.1
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.