CID 1081333

476480-85-0

Structural Information

Molecular Formula
C21H22N4O2S
SMILES
CC(C)SC1=NC2=C(N1CC3=CC=CC4=CC=CC=C43)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C21H22N4O2S/c1-13(2)28-20-22-18-17(19(26)24(4)21(27)23(18)3)25(20)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11,13H,12H2,1-4H3
InChIKey
IRJUCBLCPNNDFF-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-8-propan-2-ylsulfanylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.14636 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.15364 196.0
[M+Na]+ 417.13558 213.3
[M+NH4]+ 412.18018 202.9
[M+K]+ 433.10952 204.7
[M-H]- 393.13908 199.3
[M+Na-2H]- 415.12103 201.8
[M]+ 394.14581 200.1
[M]- 394.14691 200.1
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.