CID 3008309

Quinoline, 8-[(2-benzothiazolylthio)methyl]-

Structural Information

Molecular Formula
C17H12N2S2
SMILES
C1=CC=C2C(=C1)N=C(S2)SCC3=CC=CC4=C3N=CC=C4
InChI
InChI=1S/C17H12N2S2/c1-2-9-15-14(8-1)19-17(21-15)20-11-13-6-3-5-12-7-4-10-18-16(12)13/h1-10H,11H2
InChIKey
CLIOTDVLFYJJEL-UHFFFAOYSA-N
Compound name
2-(quinolin-8-ylmethylsulfanyl)-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

308.0442 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.05148 164.1
[M+Na]+ 331.03342 177.0
[M-H]- 307.03692 170.7
[M+NH4]+ 326.07802 181.7
[M+K]+ 347.00736 169.3
[M+H-H2O]+ 291.04146 157.5
[M+HCOO]- 353.04240 177.2
[M+CH3COO]- 367.05805 176.5
[M+Na-2H]- 329.01887 169.0
[M]+ 308.04365 169.7
[M]- 308.04475 169.7
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.