CID 776808

332099-06-6

Structural Information

Molecular Formula
C11H15N5O2
SMILES
CC(=C)CN1C2=C(N=C1NC)N(C(=O)NC2=O)C
InChI
InChI=1S/C11H15N5O2/c1-6(2)5-16-7-8(13-10(16)12-3)15(4)11(18)14-9(7)17/h1,5H2,2-4H3,(H,12,13)(H,14,17,18)
InChIKey
LWNJHYOPONACQL-UHFFFAOYSA-N
Compound name
3-methyl-8-(methylamino)-7-(2-methylprop-2-enyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

249.12257 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12985 156.4
[M+Na]+ 272.11179 169.1
[M-H]- 248.11529 156.3
[M+NH4]+ 267.15639 171.2
[M+K]+ 288.08573 163.9
[M+H-H2O]+ 232.11983 148.6
[M+HCOO]- 294.12077 176.4
[M+CH3COO]- 308.13642 196.8
[M+Na-2H]- 270.09724 160.1
[M]+ 249.12202 159.6
[M]- 249.12312 159.6
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.