CID 3111708

313470-80-3

Structural Information

Molecular Formula
C17H19ClN4O2S
SMILES
CCCCSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C
InChI
InChI=1S/C17H19ClN4O2S/c1-3-4-9-25-17-19-14-13(15(23)20-16(24)21(14)2)22(17)10-11-5-7-12(18)8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,20,23,24)
InChIKey
VBYUKJYXBMYXGJ-UHFFFAOYSA-N
Compound name
8-butylsulfanyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.09174 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.099016 186.7
[M+Na]+ 401.080958 200.6
[M-H]- 377.084464 189.5
[M+NH4]+ 396.125563 198.1
[M+K]+ 417.054898 191.7
[M+H-H2O]+ 361.089000 178.5
[M+HCOO]- 423.089941 196.3
[M+CH3COO]- 437.105591 197.1
[M+Na-2H]- 399.066406 186.1
[M]+ 378.09119142 195.8
[M]- 378.09228858 195.8
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.