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]+ 360.11250 183.6
[M+Na]+ 382.09444 196.5
[M-H]- 358.09794 187.7
[M+NH4]+ 377.13904 194.6
[M+K]+ 398.06838 189.8
[M+H-H2O]+ 342.10248 174.9
[M+HCOO]- 404.10342 199.3
[M+CH3COO]- 418.11907 216.4
[M+Na-2H]- 380.07989 183.4
[M]+ 359.10467 190.9
[M]- 359.10577 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.