CID 3123483

369397-02-4

Structural Information

Molecular Formula
C14H22N4O3S
SMILES
CCCCCSC1=NC2=C(N1CCOC)C(=O)NC(=O)N2C
InChI
InChI=1S/C14H22N4O3S/c1-4-5-6-9-22-14-15-11-10(18(14)7-8-21-3)12(19)16-13(20)17(11)2/h4-9H2,1-3H3,(H,16,19,20)
InChIKey
WCBPZOSEEYYFEI-UHFFFAOYSA-N
Compound name
7-(2-methoxyethyl)-3-methyl-8-pentylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.14127 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.14855 175.1
[M+Na]+ 349.13049 187.3
[M-H]- 325.13399 174.3
[M+NH4]+ 344.17509 187.9
[M+K]+ 365.10443 181.4
[M+H-H2O]+ 309.13853 167.5
[M+HCOO]- 371.13947 189.1
[M+CH3COO]- 385.15512 206.2
[M+Na-2H]- 347.11594 174.9
[M]+ 326.14072 184.9
[M]- 326.14182 184.9
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.