CID 3120052

2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide

Structural Information

Molecular Formula
C14H21N5O3S
SMILES
CCCCCCN1C2=C(N=C1SCC(=O)N)N(C(=O)NC2=O)C
InChI
InChI=1S/C14H21N5O3S/c1-3-4-5-6-7-19-10-11(16-14(19)23-8-9(15)20)18(2)13(22)17-12(10)21/h3-8H2,1-2H3,(H2,15,20)(H,17,21,22)
InChIKey
NNPJCSIJPUPFLD-UHFFFAOYSA-N
Compound name
2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.1365 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.14378 178.4
[M+Na]+ 362.12572 189.5
[M-H]- 338.12922 177.2
[M+NH4]+ 357.17032 189.8
[M+K]+ 378.09966 183.2
[M+H-H2O]+ 322.13376 170.8
[M+HCOO]- 384.13470 191.9
[M+CH3COO]- 398.15035 210.9
[M+Na-2H]- 360.11117 177.2
[M]+ 339.13595 185.3
[M]- 339.13705 185.3
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.