CID 3107841

332408-89-6

Structural Information

Molecular Formula
C16H25ClN4O2S
SMILES
CCCCCCCCN1C2=C(N=C1SCCCl)N(C(=O)NC2=O)C
InChI
InChI=1S/C16H25ClN4O2S/c1-3-4-5-6-7-8-10-21-12-13(18-16(21)24-11-9-17)20(2)15(23)19-14(12)22/h3-11H2,1-2H3,(H,19,22,23)
InChIKey
REZCTAQUHRFMLO-UHFFFAOYSA-N
Compound name
8-(2-chloroethylsulfanyl)-3-methyl-7-octylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.13867 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.14595 185.7
[M+Na]+ 395.12789 197.7
[M-H]- 371.13139 184.4
[M+NH4]+ 390.17249 197.6
[M+K]+ 411.10183 189.6
[M+H-H2O]+ 355.13593 178.2
[M+HCOO]- 417.13687 194.2
[M+CH3COO]- 431.15252 213.4
[M+Na-2H]- 393.11334 184.0
[M]+ 372.13812 196.4
[M]- 372.13922 196.4
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.