CID 201557

Purine, 6-(2-imidazolin-2-ylthio)-

Structural Information

Molecular Formula
C8H8N6S
SMILES
C1CN=C(N1)SC2=NC=NC3=C2NC=N3
InChI
InChI=1S/C8H8N6S/c1-2-10-8(9-1)15-7-5-6(12-3-11-5)13-4-14-7/h3-4H,1-2H2,(H,9,10)(H,11,12,13,14)
InChIKey
SLMMTPDQDYSCNS-UHFFFAOYSA-N
Compound name
6-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-7H-purine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

220.05312 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.06040 143.9
[M+Na]+ 243.04234 156.2
[M-H]- 219.04584 142.9
[M+NH4]+ 238.08694 158.6
[M+K]+ 259.01628 150.8
[M+H-H2O]+ 203.05038 135.9
[M+HCOO]- 265.05132 156.6
[M+CH3COO]- 279.06697 155.4
[M+Na-2H]- 241.02779 146.9
[M]+ 220.05257 144.1
[M]- 220.05367 144.1
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