CID 3123502

313470-55-2

Structural Information

Molecular Formula
C18H20N4O5S
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC(=O)OCC3=CC=CC=C3)CCOC
InChI
InChI=1S/C18H20N4O5S/c1-21-15-14(16(24)20-17(21)25)22(8-9-26-2)18(19-15)28-11-13(23)27-10-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,20,24,25)
InChIKey
IKOKZITWPGSQRG-UHFFFAOYSA-N
Compound name
benzyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

404.11545 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.122726 192.9
[M+Na]+ 427.104668 203.8
[M-H]- 403.108174 195.4
[M+NH4]+ 422.149273 201.4
[M+K]+ 443.078608 197.8
[M+H-H2O]+ 387.112710 183.9
[M+HCOO]- 449.113651 206.5
[M+CH3COO]- 463.129301 217.8
[M+Na-2H]- 425.090116 192.7
[M]+ 404.11490142 202.8
[M]- 404.11599858 202.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.