CID 945946

478252-99-2

Structural Information

Molecular Formula
C14H18ClN5O2
SMILES
C/C(=C/CN1C2=C(N=C1N3CCCC3)N(C(=O)NC2=O)C)/Cl
InChI
InChI=1S/C14H18ClN5O2/c1-9(15)5-8-20-10-11(18(2)14(22)17-12(10)21)16-13(20)19-6-3-4-7-19/h5H,3-4,6-8H2,1-2H3,(H,17,21,22)/b9-5-
InChIKey
ZBLVRYCQBKPLSS-UITAMQMPSA-N
Compound name
7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

323.1149 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12218 172.4
[M+Na]+ 346.10412 185.0
[M+NH4]+ 341.14872 177.2
[M+K]+ 362.07806 183.2
[M-H]- 322.10762 171.4
[M+Na-2H]- 344.08957 175.3
[M]+ 323.11435 173.8
[M]- 323.11545 173.8
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.