CID 978604

2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide

Structural Information

Molecular Formula
C16H17N5O3S
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC(=O)N)CC3=CC=CC=C3
InChI
InChI=1S/C16H17N5O3S/c1-19-13-12(14(23)20(2)16(19)24)21(8-10-6-4-3-5-7-10)15(18-13)25-9-11(17)22/h3-7H,8-9H2,1-2H3,(H2,17,22)
InChIKey
SGAUQUBCGDVYBE-UHFFFAOYSA-N
Compound name
2-(7-benzyl-1,3-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.10522 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.112496 183.6
[M+Na]+ 382.094438 196.5
[M-H]- 358.097944 187.7
[M+NH4]+ 377.139043 194.6
[M+K]+ 398.068378 189.8
[M+H-H2O]+ 342.102480 174.9
[M+HCOO]- 404.103421 199.3
[M+CH3COO]- 418.119071 216.4
[M+Na-2H]- 380.079886 183.4
[M]+ 359.10467142 190.9
[M]- 359.10576858 190.9
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.