CID 146962

Teomorfolin

Structural Information

Molecular Formula
C13H17N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)N3CCOCC3
InChI
InChI=1S/C13H17N5O4/c1-15-11-10(12(20)16(2)13(15)21)18(8-14-11)7-9(19)17-3-5-22-6-4-17/h8H,3-7H2,1-2H3
InChIKey
YFXPYPAVWWDRJC-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(2-morpholin-4-yl-2-oxoethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

10
Patents

307.12805 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.13533 170.7
[M+Na]+ 330.11727 181.8
[M-H]- 306.12077 173.3
[M+NH4]+ 325.16187 180.4
[M+K]+ 346.09121 178.7
[M+H-H2O]+ 290.12531 160.7
[M+HCOO]- 352.12625 185.4
[M+CH3COO]- 366.14190 204.2
[M+Na-2H]- 328.10272 172.5
[M]+ 307.12750 174.0
[M]- 307.12860 174.0
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