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]+ 356.20812 188.0
[M+Na]+ 378.19006 200.5
[M-H]- 354.19356 193.5
[M+NH4]+ 373.23466 199.8
[M+K]+ 394.16400 195.0
[M+H-H2O]+ 338.19810 177.6
[M+HCOO]- 400.19904 209.2
[M+CH3COO]- 414.21469 224.3
[M+Na-2H]- 376.17551 189.1
[M]+ 355.20029 196.3
[M]- 355.20139 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.