CID 5769118

478253-08-6

Structural Information

Molecular Formula
C14H20ClN5O3
SMILES
C/C(=C\CN1C2=C(N=C1NCCCO)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C14H20ClN5O3/c1-9(15)5-7-20-10-11(17-13(20)16-6-4-8-21)18(2)14(23)19(3)12(10)22/h5,21H,4,6-8H2,1-3H3,(H,16,17)/b9-5+
InChIKey
WCTZYERUCKMLCH-WEVVVXLNSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.12546 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.13274 178.4
[M+Na]+ 364.11468 190.9
[M-H]- 340.11818 177.8
[M+NH4]+ 359.15928 190.5
[M+K]+ 380.08862 184.3
[M+H-H2O]+ 324.12272 170.5
[M+HCOO]- 386.12366 192.8
[M+CH3COO]- 400.13931 212.2
[M+Na-2H]- 362.10013 179.4
[M]+ 341.12491 186.0
[M]- 341.12601 186.0
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.