CID 24847712

94733-92-3

Structural Information

Molecular Formula
C10H14N4O3
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)CCCOC
InChI
InChI=1S/C10H14N4O3/c1-13-9(15)7-8(12-6-11-7)14(10(13)16)4-3-5-17-2/h6H,3-5H2,1-2H3,(H,11,12)
InChIKey
ISZVJFZUAYJZJF-UHFFFAOYSA-N
Compound name
3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.1066 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.11388 151.0
[M+Na]+ 261.09582 163.9
[M-H]- 237.09932 150.3
[M+NH4]+ 256.14042 166.3
[M+K]+ 277.06976 159.7
[M+H-H2O]+ 221.10386 142.9
[M+HCOO]- 283.10480 171.3
[M+CH3COO]- 297.12045 189.5
[M+Na-2H]- 259.08127 156.4
[M]+ 238.10605 156.8
[M]- 238.10715 156.8
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.