CID 3111685

189150-26-3

Structural Information

Molecular Formula
C14H20N4O4S
SMILES
CCCN1C2=C(N=C1SC(C)C(=O)OCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C14H20N4O4S/c1-5-7-18-9-10(17(4)13(21)16-11(9)19)15-14(18)23-8(3)12(20)22-6-2/h8H,5-7H2,1-4H3,(H,16,19,21)
InChIKey
RAQYXUDUCURENB-UHFFFAOYSA-N
Compound name
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.1205 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.12778 177.0
[M+Na]+ 363.10972 188.5
[M-H]- 339.11322 176.6
[M+NH4]+ 358.15432 188.9
[M+K]+ 379.08366 183.8
[M+H-H2O]+ 323.11776 169.9
[M+HCOO]- 385.11870 189.4
[M+CH3COO]- 399.13435 208.7
[M+Na-2H]- 361.09517 175.2
[M]+ 340.11995 186.4
[M]- 340.12105 186.4
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.