CID 3111691

8-[(3-chloro-2-hydroxypropyl)sulfanyl]-3-methyl-7-propyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C12H17ClN4O3S
SMILES
CCCN1C2=C(N=C1SCC(CCl)O)N(C(=O)NC2=O)C
InChI
InChI=1S/C12H17ClN4O3S/c1-3-4-17-8-9(16(2)11(20)15-10(8)19)14-12(17)21-6-7(18)5-13/h7,18H,3-6H2,1-2H3,(H,15,19,20)
InChIKey
QLYMTIHWIVAWCH-UHFFFAOYSA-N
Compound name
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-propylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.07098 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07826 171.0
[M+Na]+ 355.06020 183.7
[M-H]- 331.06370 169.3
[M+NH4]+ 350.10480 183.6
[M+K]+ 371.03414 176.8
[M+H-H2O]+ 315.06824 164.8
[M+HCOO]- 377.06918 178.5
[M+CH3COO]- 391.08483 202.5
[M+Na-2H]- 353.04565 170.1
[M]+ 332.07043 179.4
[M]- 332.07153 179.4
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.