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]+ 325.096506 171.9
[M+Na]+ 347.078448 184.2
[M-H]- 323.081954 171.6
[M+NH4]+ 342.123053 184.3
[M+K]+ 363.052388 179.0
[M+H-H2O]+ 307.086490 165.0
[M+HCOO]- 369.087431 184.8
[M+CH3COO]- 383.103081 205.1
[M+Na-2H]- 345.063896 170.5
[M]+ 324.08868142 180.2
[M]- 324.08977858 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.