CID 6341984

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

Structural Information

Molecular Formula
C18H20ClN5O2
SMILES
C/C(=C\CN1C2=C(N=C1NCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl
InChI
InChI=1S/C18H20ClN5O2/c1-12(19)9-10-24-14-15(22(2)18(26)23(3)16(14)25)21-17(24)20-11-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,20,21)/b12-9+
InChIKey
NMPQVGJEJMTXFG-FMIVXFBMSA-N
Compound name
8-(benzylamino)-7-[(E)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.13055 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13783 188.9
[M+Na]+ 396.11977 201.5
[M-H]- 372.12327 192.7
[M+NH4]+ 391.16437 199.8
[M+K]+ 412.09371 193.5
[M+H-H2O]+ 356.12781 178.9
[M+HCOO]- 418.12875 204.5
[M+CH3COO]- 432.14440 219.9
[M+Na-2H]- 394.10522 190.4
[M]+ 373.13000 196.0
[M]- 373.13110 196.0
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.