CID 477976

0.9 h2o

Structural Information

Molecular Formula
C15H11N5OS
SMILES
C1=CC=C2C(=C1)C=CC(=N2)CSC3=NC(=O)NC4=C3NC=N4
InChI
InChI=1S/C15H11N5OS/c21-15-19-13-12(16-8-17-13)14(20-15)22-7-10-6-5-9-3-1-2-4-11(9)18-10/h1-6,8H,7H2,(H2,16,17,19,20,21)
InChIKey
YMPNDLILYYQJSP-UHFFFAOYSA-N
Compound name
6-(quinolin-2-ylmethylsulfanyl)-3,7-dihydropurin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

309.06842 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.07570 167.7
[M+Na]+ 332.05764 180.7
[M-H]- 308.06114 168.5
[M+NH4]+ 327.10224 179.2
[M+K]+ 348.03158 171.6
[M+H-H2O]+ 292.06568 159.1
[M+HCOO]- 354.06662 179.7
[M+CH3COO]- 368.08227 177.9
[M+Na-2H]- 330.04309 173.5
[M]+ 309.06787 170.3
[M]- 309.06897 170.3
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.