CID 100677

7563-73-7

Structural Information

Molecular Formula
C14H15N5O2
SMILES
CC1=C(C=CC(=C1)N)N2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C14H15N5O2/c1-8-6-9(15)4-5-10(8)19-7-16-12-11(19)13(20)18(3)14(21)17(12)2/h4-7H,15H2,1-3H3
InChIKey
XHTFYFNAYNXISO-UHFFFAOYSA-N
Compound name
7-(4-amino-2-methylphenyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.1226 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.12988 167.1
[M+Na]+ 308.11182 182.0
[M-H]- 284.11532 171.8
[M+NH4]+ 303.15642 181.0
[M+K]+ 324.08576 175.8
[M+H-H2O]+ 268.11986 158.0
[M+HCOO]- 330.12080 189.0
[M+CH3COO]- 344.13645 179.9
[M+Na-2H]- 306.09727 170.4
[M]+ 285.12205 171.8
[M]- 285.12315 171.8
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.