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]+ 404.13872 193.3
[M+Na]+ 426.12066 203.6
[M-H]- 402.12416 195.8
[M+NH4]+ 421.16526 201.7
[M+K]+ 442.09460 196.9
[M+H-H2O]+ 386.12870 184.2
[M+HCOO]- 448.12964 207.8
[M+CH3COO]- 462.14529 220.8
[M+Na-2H]- 424.10611 194.0
[M]+ 403.13089 201.2
[M]- 403.13199 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.