CID 6341368

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

Structural Information

Molecular Formula
C15H20ClN5O2
SMILES
C/C(=C\CN1C2=C(N=C1N3CCCC3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C15H20ClN5O2/c1-10(16)6-9-21-11-12(17-14(21)20-7-4-5-8-20)18(2)15(23)19(3)13(11)22/h6H,4-5,7-9H2,1-3H3/b10-6+
InChIKey
TZXLROIEGGQFOO-UXBLZVDNSA-N
Compound name
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-pyrrolidin-1-ylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

337.13055 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.13783 179.6
[M+Na]+ 360.11977 192.1
[M-H]- 336.12327 182.1
[M+NH4]+ 355.16437 192.7
[M+K]+ 376.09371 185.7
[M+H-H2O]+ 320.12781 170.3
[M+HCOO]- 382.12875 191.8
[M+CH3COO]- 396.14440 209.8
[M+Na-2H]- 358.10522 176.7
[M]+ 337.13000 184.6
[M]- 337.13110 184.6
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.