CID 3125831

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

Structural Information

Molecular Formula
C13H17ClN4O3S
SMILES
CC(=C)CN1C2=C(N=C1SCC(CCl)O)N(C(=O)NC2=O)C
InChI
InChI=1S/C13H17ClN4O3S/c1-7(2)5-18-9-10(17(3)12(21)16-11(9)20)15-13(18)22-6-8(19)4-14/h8,19H,1,4-6H2,2-3H3,(H,16,20,21)
InChIKey
GIMXQILHESXGJU-UHFFFAOYSA-N
Compound name
8-(3-chloro-2-hydroxypropyl)sulfanyl-3-methyl-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.07098 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.07826 174.2
[M+Na]+ 367.06020 186.3
[M-H]- 343.06370 172.4
[M+NH4]+ 362.10480 186.1
[M+K]+ 383.03414 179.2
[M+H-H2O]+ 327.06824 168.1
[M+HCOO]- 389.06918 180.6
[M+CH3COO]- 403.08483 205.6
[M+Na-2H]- 365.04565 171.9
[M]+ 344.07043 181.7
[M]- 344.07153 181.7
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.