CID 472944

2-[(2-chloro-9h-purin-6-yl)sulfanyl]quinoline

Structural Information

Molecular Formula
C14H8ClN5S
SMILES
C1=CC=C2C(=C1)C=CC(=N2)SC3=NC(=NC4=C3NC=N4)Cl
InChI
InChI=1S/C14H8ClN5S/c15-14-19-12-11(16-7-17-12)13(20-14)21-10-6-5-8-3-1-2-4-9(8)18-10/h1-7H,(H,16,17,19,20)
InChIKey
VRHITTUMABAKOY-UHFFFAOYSA-N
Compound name
2-[(2-chloro-7H-purin-6-yl)sulfanyl]quinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0189 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.02618 165.3
[M+Na]+ 336.00812 179.7
[M-H]- 312.01162 167.2
[M+NH4]+ 331.05272 178.2
[M+K]+ 351.98206 170.7
[M+H-H2O]+ 296.01616 156.5
[M+HCOO]- 358.01710 173.9
[M+CH3COO]- 372.03275 176.3
[M+Na-2H]- 333.99357 171.3
[M]+ 313.01835 170.4
[M]- 313.01945 170.4
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.