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]+ 379.09902 186.7
[M+Na]+ 401.08096 200.6
[M-H]- 377.08446 189.5
[M+NH4]+ 396.12556 198.1
[M+K]+ 417.05490 191.7
[M+H-H2O]+ 361.08900 178.5
[M+HCOO]- 423.08994 196.3
[M+CH3COO]- 437.10559 197.1
[M+Na-2H]- 399.06641 186.1
[M]+ 378.09119 195.8
[M]- 378.09229 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.