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]+ 381.07826 184.2
[M+Na]+ 403.06020 197.3
[M-H]- 379.06370 186.0
[M+NH4]+ 398.10480 194.6
[M+K]+ 419.03414 189.2
[M+H-H2O]+ 363.06824 176.9
[M+HCOO]- 425.06918 191.9
[M+CH3COO]- 439.08483 194.1
[M+Na-2H]- 401.04565 183.2
[M]+ 380.07043 192.2
[M]- 380.07153 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.