CID 776790

Methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate

Structural Information

Molecular Formula
C13H16N4O4S
SMILES
CC(=C)CN1C2=C(N=C1SCC(=O)OC)N(C(=O)NC2=O)C
InChI
InChI=1S/C13H16N4O4S/c1-7(2)5-17-9-10(16(3)12(20)15-11(9)19)14-13(17)22-6-8(18)21-4/h1,5-6H2,2-4H3,(H,15,19,20)
InChIKey
SUDDSICIOXTCQD-UHFFFAOYSA-N
Compound name
methyl 2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

324.08923 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.09651 171.9
[M+Na]+ 347.07845 184.2
[M-H]- 323.08195 171.6
[M+NH4]+ 342.12305 184.3
[M+K]+ 363.05239 179.0
[M+H-H2O]+ 307.08649 165.0
[M+HCOO]- 369.08743 184.8
[M+CH3COO]- 383.10308 205.1
[M+Na-2H]- 345.06390 170.5
[M]+ 324.08868 180.2
[M]- 324.08978 180.2
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.