CID 4342875

476482-39-0

Structural Information

Molecular Formula
C8H12N6O2
SMILES
CN1C2=C(C(=O)NC1=O)NC(=N2)NCCN
InChI
InChI=1S/C8H12N6O2/c1-14-5-4(6(15)13-8(14)16)11-7(12-5)10-3-2-9/h2-3,9H2,1H3,(H2,10,11,12)(H,13,15,16)
InChIKey
WQOBZSUSPCIPRJ-UHFFFAOYSA-N
Compound name
8-(2-aminoethylamino)-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.10217 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.10945 147.4
[M+Na]+ 247.09139 159.1
[M-H]- 223.09489 145.4
[M+NH4]+ 242.13599 161.7
[M+K]+ 263.06533 153.6
[M+H-H2O]+ 207.09943 139.5
[M+HCOO]- 269.10037 168.2
[M+CH3COO]- 283.11602 189.0
[M+Na-2H]- 245.07684 153.7
[M]+ 224.10162 147.0
[M]- 224.10272 147.0
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.