CID 3076821

Brn 4195578

Structural Information

Molecular Formula
C10H12N4O2
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)CC3CC3
InChI
InChI=1S/C10H12N4O2/c1-13-9(15)7-8(12-5-11-7)14(10(13)16)4-6-2-3-6/h5-6H,2-4H2,1H3,(H,11,12)
InChIKey
QJLYWEWHBDORDE-UHFFFAOYSA-N
Compound name
3-(cyclopropylmethyl)-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

220.09602 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.103296 159.8
[M+Na]+ 243.085238 174.6
[M-H]- 219.088744 162.8
[M+NH4]+ 238.129843 170.9
[M+K]+ 259.059178 167.1
[M+H-H2O]+ 203.093280 151.5
[M+HCOO]- 265.094221 180.0
[M+CH3COO]- 279.109871 171.8
[M+Na-2H]- 241.070686 164.0
[M]+ 220.09547142 164.7
[M]- 220.09656858 164.7
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.