CID 3618726

476480-36-1

Structural Information

Molecular Formula
C17H19ClN4O3
SMILES
CCCOC1=NC2=C(N1CC3=CC=C(C=C3)Cl)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H19ClN4O3/c1-4-9-25-16-19-14-13(15(23)21(3)17(24)20(14)2)22(16)10-11-5-7-12(18)8-6-11/h5-8H,4,9-10H2,1-3H3
InChIKey
NYJOIEZEORAYAZ-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-propoxypurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.11456 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.12184 183.8
[M+Na]+ 385.10378 201.0
[M+NH4]+ 380.14838 189.5
[M+K]+ 401.07772 195.0
[M-H]- 361.10728 185.4
[M+Na-2H]- 383.08923 189.8
[M]+ 362.11401 187.0
[M]- 362.11511 187.0
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.