CID 3113185

8-[(2-chloroethyl)sulfanyl]-3-methyl-7-pentyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C13H19ClN4O2S
SMILES
CCCCCN1C2=C(N=C1SCCCl)N(C(=O)NC2=O)C
InChI
InChI=1S/C13H19ClN4O2S/c1-3-4-5-7-18-9-10(15-13(18)21-8-6-14)17(2)12(20)16-11(9)19/h3-8H2,1-2H3,(H,16,19,20)
InChIKey
PTOOCSJEMARLBV-UHFFFAOYSA-N
Compound name
8-(2-chloroethylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.09174 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.09902 173.0
[M+Na]+ 353.08096 186.3
[M-H]- 329.08446 172.2
[M+NH4]+ 348.12556 186.6
[M+K]+ 369.05490 178.9
[M+H-H2O]+ 313.08900 166.0
[M+HCOO]- 375.08994 182.4
[M+CH3COO]- 389.10559 204.7
[M+Na-2H]- 351.06641 172.6
[M]+ 330.09119 182.6
[M]- 330.09229 182.6
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

No patent data available for this compound.