CID 985852

332098-94-9

Structural Information

Molecular Formula
C18H19N5O3S
SMILES
CC(=C)CN1C2=C(N=C1SCC(=O)NC3=CC=CC=C3)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H19N5O3S/c1-11(2)9-23-14-15(22(3)17(26)21-16(14)25)20-18(23)27-10-13(24)19-12-7-5-4-6-8-12/h4-8H,1,9-10H2,2-3H3,(H,19,24)(H,21,25,26)
InChIKey
LKQOTIJYWBIZHW-UHFFFAOYSA-N
Compound name
2-[3-methyl-7-(2-methylprop-2-enyl)-2,6-dioxopurin-8-yl]sulfanyl-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.12085 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.128126 190.4
[M+Na]+ 408.110068 201.0
[M-H]- 384.113574 193.1
[M+NH4]+ 403.154673 199.5
[M+K]+ 424.084008 193.6
[M+H-H2O]+ 368.118110 181.7
[M+HCOO]- 430.119051 203.8
[M+CH3COO]- 444.134701 218.8
[M+Na-2H]- 406.095516 189.8
[M]+ 385.12030142 195.8
[M]- 385.12139858 195.8
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.