CID 139570

Chinoin 170

Structural Information

Molecular Formula
C11H12N6O3
SMILES
CC1=NC(=NO1)CN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C11H12N6O3/c1-6-13-7(14-20-6)4-17-5-12-9-8(17)10(18)16(3)11(19)15(9)2/h5H,4H2,1-3H3
InChIKey
JBXSBZBZASARMY-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

17
Patents

276.09708 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10436 162.0
[M+Na]+ 299.08630 177.7
[M-H]- 275.08980 165.3
[M+NH4]+ 294.13090 174.2
[M+K]+ 315.06024 174.1
[M+H-H2O]+ 259.09434 153.0
[M+HCOO]- 321.09528 181.6
[M+CH3COO]- 335.11093 175.0
[M+Na-2H]- 297.07175 164.5
[M]+ 276.09653 170.4
[M]- 276.09763 170.4
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