CID 215461

35718-21-9

Structural Information

Molecular Formula
C8H11N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN
InChI
InChI=1S/C8H11N5O2/c1-12-6-5(10-4(3-9)11-6)7(14)13(2)8(12)15/h3,9H2,1-2H3,(H,10,11)
InChIKey
XMLYQLPLUFLBEC-UHFFFAOYSA-N
Compound name
8-(aminomethyl)-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

209.09128 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.098556 144.5
[M+Na]+ 232.080498 158.6
[M-H]- 208.084004 144.2
[M+NH4]+ 227.125103 160.8
[M+K]+ 248.054438 153.8
[M+H-H2O]+ 192.088540 137.1
[M+HCOO]- 254.089481 165.7
[M+CH3COO]- 268.105131 187.2
[M+Na-2H]- 230.065946 149.7
[M]+ 209.09073142 147.0
[M]- 209.09182858 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

patents stripe