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]+ 314.16115 175.4
[M+Na]+ 336.14309 189.3
[M-H]- 312.14659 180.1
[M+NH4]+ 331.18769 188.4
[M+K]+ 352.11703 183.1
[M+H-H2O]+ 296.15113 165.8
[M+HCOO]- 358.15207 197.2
[M+CH3COO]- 372.16772 212.4
[M+Na-2H]- 334.12854 178.7
[M]+ 313.15332 181.7
[M]- 313.15442 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.