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]+ 300.14548 171.6
[M+Na]+ 322.12742 186.0
[M-H]- 298.13092 176.1
[M+NH4]+ 317.17202 184.9
[M+K]+ 338.10136 179.6
[M+H-H2O]+ 282.13546 162.3
[M+HCOO]- 344.13640 193.1
[M+CH3COO]- 358.15205 184.0
[M+Na-2H]- 320.11287 174.4
[M]+ 299.13765 176.6
[M]- 299.13875 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.