CID 95190

Purine, 6-(isobutylthio)-

Structural Information

Molecular Formula
C9H12N4S
SMILES
CC(C)CSC1=NC=NC2=C1NC=N2
InChI
InChI=1S/C9H12N4S/c1-6(2)3-14-9-7-8(11-4-10-7)12-5-13-9/h4-6H,3H2,1-2H3,(H,10,11,12,13)
InChIKey
HBFAIQHZZSJMFS-UHFFFAOYSA-N
Compound name
6-(2-methylpropylsulfanyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
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

literature stripe

Patent stripe

patents stripe