CID 3154182

478253-07-5

Structural Information

Molecular Formula
C13H18ClN5O3
SMILES
CC(=CCN1C2=C(N=C1NCCO)N(C(=O)N(C2=O)C)C)Cl
InChI
InChI=1S/C13H18ClN5O3/c1-8(14)4-6-19-9-10(16-12(19)15-5-7-20)17(2)13(22)18(3)11(9)21/h4,20H,5-7H2,1-3H3,(H,15,16)
InChIKey
OEXOPDVRWQHMNJ-UHFFFAOYSA-N
Compound name
7-(3-chlorobut-2-enyl)-8-(2-hydroxyethylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1098 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11708 174.0
[M+Na]+ 350.09902 186.9
[M-H]- 326.10252 173.6
[M+NH4]+ 345.14362 186.6
[M+K]+ 366.07296 180.5
[M+H-H2O]+ 310.10706 166.3
[M+HCOO]- 372.10800 188.7
[M+CH3COO]- 386.12365 209.2
[M+Na-2H]- 348.08447 175.5
[M]+ 327.10925 181.2
[M]- 327.11035 181.2
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.