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]+ 386.12813 190.4
[M+Na]+ 408.11007 201.0
[M-H]- 384.11357 193.1
[M+NH4]+ 403.15467 199.5
[M+K]+ 424.08401 193.6
[M+H-H2O]+ 368.11811 181.7
[M+HCOO]- 430.11905 203.8
[M+CH3COO]- 444.13470 218.8
[M+Na-2H]- 406.09552 189.8
[M]+ 385.12030 195.8
[M]- 385.12140 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.