CID 3182

Dyphylline

Structural Information

Molecular Formula
C10H14N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O
InChI
InChI=1S/C10H14N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)3-6(16)4-15/h5-6,15-16H,3-4H2,1-2H3
InChIKey
KSCFJBIXMNOVSH-UHFFFAOYSA-N
Compound name
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

191
References

15292
Patents

254.1015 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.10878 154.5
[M+Na]+ 277.09072 167.3
[M-H]- 253.09422 153.1
[M+NH4]+ 272.13532 168.5
[M+K]+ 293.06466 163.4
[M+H-H2O]+ 237.09876 147.1
[M+HCOO]- 299.09970 172.4
[M+CH3COO]- 313.11535 191.6
[M+Na-2H]- 275.07617 157.7
[M]+ 254.10095 159.7
[M]- 254.10205 159.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe