CID 662446

476482-59-4

Structural Information

Molecular Formula
C16H20N6O2S2
SMILES
CC1=CSC(=N1)SCCN2C3=C(N=C2N4CCCC4)N(C(=O)NC3=O)C
InChI
InChI=1S/C16H20N6O2S2/c1-10-9-26-16(17-10)25-8-7-22-11-12(20(2)15(24)19-13(11)23)18-14(22)21-5-3-4-6-21/h9H,3-8H2,1-2H3,(H,19,23,24)
InChIKey
FJRJCKDRSFNJRI-UHFFFAOYSA-N
Compound name
3-methyl-7-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethyl]-8-pyrrolidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

392.10892 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.11620 188.7
[M+Na]+ 415.09814 202.9
[M-H]- 391.10164 193.8
[M+NH4]+ 410.14274 200.4
[M+K]+ 431.07208 196.3
[M+H-H2O]+ 375.10618 183.3
[M+HCOO]- 437.10712 197.2
[M+CH3COO]- 451.12277 198.8
[M+Na-2H]- 413.08359 181.5
[M]+ 392.10837 195.4
[M]- 392.10947 195.4
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

No patent data available for this compound.