CID 3948240

476481-80-8

Structural Information

Molecular Formula
C18H21N5O4S
SMILES
CCOCCN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H21N5O4S/c1-3-27-10-9-23-14-15(22(2)17(26)21-16(14)25)20-18(23)28-11-13(24)19-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,19,24)(H,21,25,26)
InChIKey
RUKAUPMKGAOXSG-UHFFFAOYSA-N
Compound name
2-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.13144 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.138716 193.3
[M+Na]+ 426.120658 203.6
[M-H]- 402.124164 195.8
[M+NH4]+ 421.165263 201.7
[M+K]+ 442.094598 196.9
[M+H-H2O]+ 386.128700 184.2
[M+HCOO]- 448.129641 207.8
[M+CH3COO]- 462.145291 220.8
[M+Na-2H]- 424.106106 194.0
[M]+ 403.13089142 201.2
[M]- 403.13198858 201.2
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.