CID 3627075

332904-70-8

Structural Information

Molecular Formula
C15H17N5O2
SMILES
CC1=CC=C(C=C1)CN2C3=C(N=C2N)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C15H17N5O2/c1-9-4-6-10(7-5-9)8-20-11-12(17-14(20)16)18(2)15(22)19(3)13(11)21/h4-7H,8H2,1-3H3,(H2,16,17)
InChIKey
SDYMUKSXRNKJDH-UHFFFAOYSA-N
Compound name
8-amino-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

299.1382 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.145476 171.6
[M+Na]+ 322.127418 186.0
[M-H]- 298.130924 176.1
[M+NH4]+ 317.172023 184.9
[M+K]+ 338.101358 179.6
[M+H-H2O]+ 282.135460 162.3
[M+HCOO]- 344.136401 193.1
[M+CH3COO]- 358.152051 184.0
[M+Na-2H]- 320.112866 174.4
[M]+ 299.13765142 176.6
[M]- 299.13874858 176.6
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.