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]+ 405.12273 192.9
[M+Na]+ 427.10467 203.8
[M-H]- 403.10817 195.4
[M+NH4]+ 422.14927 201.4
[M+K]+ 443.07861 197.8
[M+H-H2O]+ 387.11271 183.9
[M+HCOO]- 449.11365 206.5
[M+CH3COO]- 463.12930 217.8
[M+Na-2H]- 425.09012 192.7
[M]+ 404.11490 202.8
[M]- 404.11600 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.