CID 3040555

1h-purine-2,6-dione, 3,7-dihydro-8-(aminomethyl)-1,3-dimethyl-7-(phenylmethyl)-, hydrochloride

Structural Information

Molecular Formula
C15H17N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CN)CC3=CC=CC=C3
InChI
InChI=1S/C15H17N5O2/c1-18-13-12(14(21)19(2)15(18)22)20(11(8-16)17-13)9-10-6-4-3-5-7-10/h3-7H,8-9,16H2,1-2H3
InChIKey
RLSKDRLCTUFRFM-UHFFFAOYSA-N
Compound name
8-(aminomethyl)-7-benzyl-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.1382 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14548 170.9
[M+Na]+ 322.12742 184.3
[M-H]- 298.13092 174.9
[M+NH4]+ 317.17202 183.9
[M+K]+ 338.10136 177.9
[M+H-H2O]+ 282.13546 161.2
[M+HCOO]- 344.13640 192.4
[M+CH3COO]- 358.15205 182.9
[M+Na-2H]- 320.11287 174.4
[M]+ 299.13765 175.4
[M]- 299.13875 175.4
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.