CID 514788

6-pyrimidin-2-ylsulfanyl-9h-purine

Structural Information

Molecular Formula
C9H6N6S
SMILES
C1=CN=C(N=C1)SC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C9H6N6S/c1-2-10-9(11-3-1)16-8-6-7(13-4-12-6)14-5-15-8/h1-5H,(H,12,13,14,15)
InChIKey
BJRWUKRUHYBNTA-UHFFFAOYSA-N
Compound name
6-pyrimidin-2-ylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

230.03746 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04474 145.8
[M+Na]+ 253.02668 159.1
[M-H]- 229.03018 145.7
[M+NH4]+ 248.07128 158.7
[M+K]+ 269.00062 152.5
[M+H-H2O]+ 213.03472 137.0
[M+HCOO]- 275.03566 159.8
[M+CH3COO]- 289.05131 157.6
[M+Na-2H]- 251.01213 153.0
[M]+ 230.03691 148.2
[M]- 230.03801 148.2
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.