CID 514786

Quinoline, 2-(1h-purin-6-ylthio)-

Structural Information

Molecular Formula
C14H9N5S
SMILES
C1=CC=C2C(=C1)C=CC(=N2)SC3=NC=NC4=C3NC=N4
InChI
InChI=1S/C14H9N5S/c1-2-4-10-9(3-1)5-6-11(19-10)20-14-12-13(16-7-15-12)17-8-18-14/h1-8H,(H,15,16,17,18)
InChIKey
MCUIPKFCAPKZJU-UHFFFAOYSA-N
Compound name
2-(7H-purin-6-ylsulfanyl)quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

279.05786 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06514 159.2
[M+Na]+ 302.04708 172.4
[M-H]- 278.05058 161.2
[M+NH4]+ 297.09168 172.5
[M+K]+ 318.02102 164.3
[M+H-H2O]+ 262.05512 150.3
[M+HCOO]- 324.05606 172.8
[M+CH3COO]- 338.07171 170.5
[M+Na-2H]- 300.03253 166.5
[M]+ 279.05731 162.2
[M]- 279.05841 162.2
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

patents stripe