CID 3123504

333769-04-3

Structural Information

Molecular Formula
C13H18N4O4S
SMILES
CC(C(=O)C)SC1=NC2=C(N1CCOC)C(=O)NC(=O)N2C
InChI
InChI=1S/C13H18N4O4S/c1-7(18)8(2)22-13-14-10-9(17(13)5-6-21-4)11(19)15-12(20)16(10)3/h8H,5-6H2,1-4H3,(H,15,19,20)
InChIKey
MWOZDICIDRPJHV-UHFFFAOYSA-N
Compound name
7-(2-methoxyethyl)-3-methyl-8-(3-oxobutan-2-ylsulfanyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.1049 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.11218 172.4
[M+Na]+ 349.09412 184.3
[M-H]- 325.09762 172.1
[M+NH4]+ 344.13872 184.8
[M+K]+ 365.06806 179.8
[M+H-H2O]+ 309.10216 165.4
[M+HCOO]- 371.10310 185.1
[M+CH3COO]- 385.11875 206.5
[M+Na-2H]- 347.07957 171.1
[M]+ 326.10435 181.5
[M]- 326.10545 181.5
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.