CID 95607

6-(sec-butylthio)purine

Structural Information

Molecular Formula
C9H12N4S
SMILES
CCC(C)SC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C9H12N4S/c1-3-6(2)14-9-7-8(11-4-10-7)12-5-13-9/h4-6H,3H2,1-2H3,(H,10,11,12,13)
InChIKey
YLMWMBWJGSIKKF-UHFFFAOYSA-N
Compound name
6-butan-2-ylsulfanyl-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

208.07826 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08554 143.2
[M+Na]+ 231.06748 154.3
[M-H]- 207.07098 142.1
[M+NH4]+ 226.11208 160.2
[M+K]+ 247.04142 149.9
[M+H-H2O]+ 191.07552 135.9
[M+HCOO]- 253.07646 157.3
[M+CH3COO]- 267.09211 155.4
[M+Na-2H]- 229.05293 147.2
[M]+ 208.07771 146.6
[M]- 208.07881 146.6
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