CID 945946

7-(3-cl-2-butenyl)-3-methyl-8-(1-pyrrolidinyl)-3,7-dihydro-1h-purine-2,6-dione

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 175.4
[M+Na]+ 346.10412 187.0
[M-H]- 322.10762 176.3
[M+NH4]+ 341.14872 188.0
[M+K]+ 362.07806 180.0
[M+H-H2O]+ 306.11216 166.2
[M+HCOO]- 368.11310 186.5
[M+CH3COO]- 382.12875 185.4
[M+Na-2H]- 344.08957 173.3
[M]+ 323.11435 177.8
[M]- 323.11545 177.8
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.