CID 95066

Purine, 6-((o-chlorobenzyl)thio)-

Structural Information

Molecular Formula
C12H9ClN4S
SMILES
C1=CC=C(C(=C1)CSC2=NC=NC3=C2NC=N3)Cl
InChI
InChI=1S/C12H9ClN4S/c13-9-4-2-1-3-8(9)5-18-12-10-11(15-6-14-10)16-7-17-12/h1-4,6-7H,5H2,(H,14,15,16,17)
InChIKey
ZITSATWAZDKOBF-UHFFFAOYSA-N
Compound name
6-[(2-chlorophenyl)methylsulfanyl]-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

276.02365 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.03093 155.9
[M+Na]+ 299.01287 168.9
[M-H]- 275.01637 158.0
[M+NH4]+ 294.05747 170.8
[M+K]+ 314.98681 161.1
[M+H-H2O]+ 259.02091 147.9
[M+HCOO]- 321.02185 166.8
[M+CH3COO]- 335.03750 167.8
[M+Na-2H]- 296.99832 160.7
[M]+ 276.02310 160.6
[M]- 276.02420 160.6
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