CID 700071

376624-63-4

Structural Information

Molecular Formula
C11H15N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)C)CC=C
InChI
InChI=1S/C11H15N5O2/c1-5-6-16-7-8(12-10(16)14(2)3)15(4)11(18)13-9(7)17/h5H,1,6H2,2-4H3,(H,13,17,18)
InChIKey
ZMNHTANGIBEQQG-UHFFFAOYSA-N
Compound name
8-(dimethylamino)-3-methyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

249.12257 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.12985 155.5
[M+Na]+ 272.11179 168.6
[M-H]- 248.11529 156.7
[M+NH4]+ 267.15639 171.0
[M+K]+ 288.08573 164.3
[M+H-H2O]+ 232.11983 147.5
[M+HCOO]- 294.12077 177.0
[M+CH3COO]- 308.13642 199.2
[M+Na-2H]- 270.09724 159.7
[M]+ 249.12202 160.5
[M]- 249.12312 160.6
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

No patent data available for this compound.