CID 209366

Brn 1031043

Structural Information

Molecular Formula
C12H18N6O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(CCO)N)CC=C
InChI
InChI=1S/C12H18N6O3/c1-4-5-17-8-9(14-11(17)18(13)6-7-19)15(2)12(21)16(3)10(8)20/h4,19H,1,5-7,13H2,2-3H3
InChIKey
LVZHNCNPYSPMAV-UHFFFAOYSA-N
Compound name
8-[amino(2-hydroxyethyl)amino]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.14404 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.151316 167.6
[M+Na]+ 317.133258 179.9
[M-H]- 293.136764 168.6
[M+NH4]+ 312.177863 180.8
[M+K]+ 333.107198 175.7
[M+H-H2O]+ 277.141300 159.2
[M+HCOO]- 339.142241 189.3
[M+CH3COO]- 353.157891 210.4
[M+Na-2H]- 315.118706 170.2
[M]+ 294.14349142 173.0
[M]- 294.14458858 173.0
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.