CID 3109627

7-(3-bromobenzyl)-8-(dodecylsulfanyl)-3-methyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C25H35BrN4O2S
SMILES
CCCCCCCCCCCCSC1=NC2=C(N1CC3=CC(=CC=C3)Br)C(=O)NC(=O)N2C
InChI
InChI=1S/C25H35BrN4O2S/c1-3-4-5-6-7-8-9-10-11-12-16-33-25-27-22-21(23(31)28-24(32)29(22)2)30(25)18-19-14-13-15-20(26)17-19/h13-15,17H,3-12,16,18H2,1-2H3,(H,28,31,32)
InChIKey
YVONPCUIKJSVLS-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

534.1664 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 535.17368 211.9
[M+Na]+ 557.15562 224.1
[M-H]- 533.15912 216.0
[M+NH4]+ 552.20022 220.5
[M+K]+ 573.12956 207.5
[M+H-H2O]+ 517.16366 209.1
[M+HCOO]- 579.16460 222.0
[M+CH3COO]- 593.18025 239.2
[M+Na-2H]- 555.14107 210.5
[M]+ 534.16585 239.7
[M]- 534.16695 239.7
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.