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]+ 295.15132 167.6
[M+Na]+ 317.13326 179.9
[M-H]- 293.13676 168.6
[M+NH4]+ 312.17786 180.8
[M+K]+ 333.10720 175.7
[M+H-H2O]+ 277.14130 159.2
[M+HCOO]- 339.14224 189.3
[M+CH3COO]- 353.15789 210.4
[M+Na-2H]- 315.11871 170.2
[M]+ 294.14349 173.0
[M]- 294.14459 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.