CID 3041754

Brn 1170992

Structural Information

Molecular Formula
C17H19ClN4O2
SMILES
CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H19ClN4O2/c1-11(2)8-22-15-14(16(23)20(3)17(22)24)21(10-19-15)9-12-4-6-13(18)7-5-12/h4-7,10-11H,8-9H2,1-3H3
InChIKey
KDUYSPNLZTVJTB-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-1-methyl-3-(2-methylpropyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

346.11966 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.12694 180.3
[M+Na]+ 369.10888 193.9
[M-H]- 345.11238 184.0
[M+NH4]+ 364.15348 192.6
[M+K]+ 385.08282 186.7
[M+H-H2O]+ 329.11692 170.6
[M+HCOO]- 391.11786 194.9
[M+CH3COO]- 405.13351 191.6
[M+Na-2H]- 367.09433 181.5
[M]+ 346.11911 188.3
[M]- 346.12021 188.3
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.