CID 514795

646510-26-1

Structural Information

Molecular Formula
C12H9ClN4OS
SMILES
COC1=CC=CC=C1SC2=NC(=NC3=C2NC=N3)Cl
InChI
InChI=1S/C12H9ClN4OS/c1-18-7-4-2-3-5-8(7)19-11-9-10(15-6-14-9)16-12(13)17-11/h2-6H,1H3,(H,14,15,16,17)
InChIKey
TWQRUJSYNRQEDT-UHFFFAOYSA-N
Compound name
2-chloro-6-(2-methoxyphenyl)sulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.01855 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.02583 159.8
[M+Na]+ 315.00777 173.4
[M-H]- 291.01127 162.3
[M+NH4]+ 310.05237 174.2
[M+K]+ 330.98171 166.2
[M+H-H2O]+ 275.01581 151.9
[M+HCOO]- 337.01675 170.8
[M+CH3COO]- 351.03240 171.8
[M+Na-2H]- 312.99322 163.9
[M]+ 292.01800 166.2
[M]- 292.01910 166.2
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

No patent data available for this compound.