CID 839570

332904-73-1

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N(C)C)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C17H21N5O2/c1-11-6-8-12(9-7-11)10-22-13-14(18-16(22)19(2)3)20(4)17(24)21(5)15(13)23/h6-9H,10H2,1-5H3
InChIKey
ARERDSUBROSDFB-UHFFFAOYSA-N
Compound name
8-(dimethylamino)-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

327.16953 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 178.9
[M+Na]+ 350.15875 192.4
[M-H]- 326.16225 184.9
[M+NH4]+ 345.20335 191.9
[M+K]+ 366.13269 187.3
[M+H-H2O]+ 310.16679 169.0
[M+HCOO]- 372.16773 200.8
[M+CH3COO]- 386.18338 218.5
[M+Na-2H]- 348.14420 181.1
[M]+ 327.16898 186.7
[M]- 327.17008 186.7
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.