CID 95967

82499-10-3

Structural Information

Molecular Formula
C11H9N5S
SMILES
C1=CC=NC(=C1)CSC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C11H9N5S/c1-2-4-12-8(3-1)5-17-11-9-10(14-6-13-9)15-7-16-11/h1-4,6-7H,5H2,(H,13,14,15,16)
InChIKey
IMNOEUFZITUSSY-UHFFFAOYSA-N
Compound name
6-(pyridin-2-ylmethylsulfanyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

243.05786 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.065136 149.8
[M+Na]+ 266.047078 162.0
[M-H]- 242.050584 150.6
[M+NH4]+ 261.091683 163.5
[M+K]+ 282.021018 155.3
[M+H-H2O]+ 226.055120 141.0
[M+HCOO]- 288.056061 164.5
[M+CH3COO]- 302.071711 161.5
[M+Na-2H]- 264.032526 156.2
[M]+ 243.05731142 152.4
[M]- 243.05840858 152.4
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

patents stripe