CID 5108992

332904-71-9

Structural Information

Molecular Formula
C16H19N5O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2NC)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C16H19N5O2/c1-10-5-7-11(8-6-10)9-21-12-13(18-15(21)17-2)19(3)16(23)20(4)14(12)22/h5-8H,9H2,1-4H3,(H,17,18)
InChIKey
RNVXEORHJBSIMW-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(methylamino)-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.15387 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.161146 175.4
[M+Na]+ 336.143088 189.3
[M-H]- 312.146594 180.1
[M+NH4]+ 331.187693 188.4
[M+K]+ 352.117028 183.1
[M+H-H2O]+ 296.151130 165.8
[M+HCOO]- 358.152071 197.2
[M+CH3COO]- 372.167721 212.4
[M+Na-2H]- 334.128536 178.7
[M]+ 313.15332142 181.7
[M]- 313.15441858 181.7
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.