CID 3113040

313479-85-5

Structural Information

Molecular Formula
C16H17ClN4O3S
SMILES
CC(CSC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)NC(=O)N2C)O
InChI
InChI=1S/C16H17ClN4O3S/c1-9(22)8-25-16-18-13-12(14(23)19-15(24)20(13)2)21(16)7-10-3-5-11(17)6-4-10/h3-6,9,22H,7-8H2,1-2H3,(H,19,23,24)
InChIKey
VZYWTSTXSIBECE-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

380.07098 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.078256 184.2
[M+Na]+ 403.060198 197.3
[M-H]- 379.063704 186.0
[M+NH4]+ 398.104803 194.6
[M+K]+ 419.034138 189.2
[M+H-H2O]+ 363.068240 176.9
[M+HCOO]- 425.069181 191.9
[M+CH3COO]- 439.084831 194.1
[M+Na-2H]- 401.045646 183.2
[M]+ 380.07043142 192.2
[M]- 380.07152858 192.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.