CID 1124812

332904-75-3

Structural Information

Molecular Formula
C19H25N5O2
SMILES
CCN(CC)C1=NC2=C(N1CC3=CC=C(C=C3)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C19H25N5O2/c1-6-23(7-2)18-20-16-15(17(25)22(5)19(26)21(16)4)24(18)12-14-10-8-13(3)9-11-14/h8-11H,6-7,12H2,1-5H3
InChIKey
LYLRNGXXJZHUCC-UHFFFAOYSA-N
Compound name
8-(diethylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

355.20084 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.208116 188.0
[M+Na]+ 378.190058 200.5
[M-H]- 354.193564 193.5
[M+NH4]+ 373.234663 199.8
[M+K]+ 394.163998 195.0
[M+H-H2O]+ 338.198100 177.6
[M+HCOO]- 400.199041 209.2
[M+CH3COO]- 414.214691 224.3
[M+Na-2H]- 376.175506 189.1
[M]+ 355.20029142 196.4
[M]- 355.20138858 196.4
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.