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 183.9
[M+Na]+ 385.10378 198.4
[M-H]- 361.10728 187.9
[M+NH4]+ 380.14838 195.8
[M+K]+ 401.07772 191.5
[M+H-H2O]+ 345.11182 174.2
[M+HCOO]- 407.11276 199.6
[M+CH3COO]- 421.12841 215.9
[M+Na-2H]- 383.08923 185.5
[M]+ 362.11401 194.2
[M]- 362.11511 194.2
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.