CID 3034512

9h-purine-6-thiol, 9-isopropyl-

Structural Information

Molecular Formula
C8H10N4S
SMILES
CC(C)N1C=NC2=C1NC=NC2=S
InChI
InChI=1S/C8H10N4S/c1-5(2)12-4-11-6-7(12)9-3-10-8(6)13/h3-5H,1-2H3,(H,9,10,13)
InChIKey
WTCXEFRFVUGSIS-UHFFFAOYSA-N
Compound name
9-propan-2-yl-3H-purine-6-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

13
Patents

194.06262 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06990 139.2
[M+Na]+ 217.05184 151.9
[M-H]- 193.05534 138.6
[M+NH4]+ 212.09644 157.0
[M+K]+ 233.02578 147.0
[M+H-H2O]+ 177.05988 132.5
[M+HCOO]- 239.06082 153.7
[M+CH3COO]- 253.07647 152.1
[M+Na-2H]- 215.03729 142.8
[M]+ 194.06207 142.0
[M]- 194.06317 142.0
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